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ZINC02154841,,, :Molecular Weight526.04692 [g/mol]Molecular FormulaC

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摘 要:ZINC02154841,,, :Molecular Weight526.04692 [g/mol]Molecular FormulaC27H28ClN3O4SXLogP5H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count6Exact Mass525.148905MonoIsotopic Mass525.148905Topological Polar Surface Area75.4Heavy Atom Count36Formal Charge
[Synonyms]
ZINC02154841


Properties Computed from Structure:Molecular Weight526.04692 [g/mol]Molecular FormulaC27H28ClN3O4SXLogP5H-Bond Donor0H-Bond Acceptor6Rotatable Bond Count6Exact Mass525.148905MonoIsotopic Mass525.148905Topological Polar Surface Area75.4Heavy Atom Count36Formal Charge0Complexity966Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: propan-2-yl
(2Z,
5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)
methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CC1=C(C(N2C(=O)C(=CC3=CC=C(O3)N4CCCCC4)SC2=N1)C5=CC=C(C=C5)Cl)C(=O)OC(C)
C
Isomeric SMILES: CC1=C([C@H](N2C(=O)/C(=C/C3=CC=C(O3)N4CCCCC4)/SC2=N1)C5=CC=C(C=C5)Cl)C(=
O)OC(C)C
InChI: InChI=1/C27H28ClN3O4S/c1-16(2)34-26(33)23-17(3)29-27-31(24(23)18-7-9-19
(28)10-8-18)25(32)21(36-27)15-20-11-12-22(35-20)30-13-5-4-6-14-30/h7-12,
15-16,24H,4-6,13-14H2,1-3H3/b21-15-/t24-/m1/s1


Compound Info:CID: 1803967  Create Date: 2005-07-13
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 189 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 34983234 - External ID: 1411516
   ZINC ( 1 )
SID: 2198395 - External ID: ZINC02154841

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2198395 - External ID: ZINC02154841

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1803967Molecular Weight526.04692 [g/mol]Molecular FormulaC27H28ClN3O4SXLogP5H-Bond Donor0H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC02154841,,,   :Molecular Weight526.04692 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight526.04692 [g/mol]
Molecular FormulaC27H28ClN3O4S
XLogP5
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass525.148905
MonoIsotopic Mass525.148905
Topological Polar Surface Area75.4
Heavy Atom Count36
Formal Charge0
Complexity966
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: propan-2-yl
(2Z,
5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-[(5-piperidin-1-ylfuran-2-yl)
methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Canonical SMILES: CC1=C(C(N2C(=O)C(=CC3=CC=C(O3)N4CCCCC4)SC2=N1)C5=CC=C(C=C5)Cl)C(=O)OC(C)
C
Isomeric SMILES: CC1=C([C@H](N2C(=O)/C(=C/C3=CC=C(O3)N4CCCCC4)/SC2=N1)C5=CC=C(C=C5)Cl)C(=
O)OC(C)C
InChI: InChI=1/C27H28ClN3O4S/c1-16(2)34-26(33)23-17(3)29-27-31(24(23)18-7-9-19
(28)10-8-18)25(32)21(36-27)15-20-11-12-22(35-20)30-13-5-4-6-14-30/h7-12,
15-16,24H,4-6,13-14H2,1-3H3/b21-15-/t24-/m1/s1

 
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