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ZINC02830788,,, :Molecular Weight371.43012 [g/mol]Molecular FormulaC

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摘 要:ZINC02830788,,, :Molecular Weight371.43012 [g/mol]Molecular FormulaC18H13NO4S2XLogP2.9H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count6Tautomer Count3Exact Mass371.028599MonoIsotopic Mass371.028599Topological Polar Surface Area68.5Heavy Atom Count
[Synonyms]
ZINC02830788


Properties Computed from Structure:Molecular Weight371.43012 [g/mol]Molecular FormulaC18H13NO4S2XLogP2.9H-Bond Donor1H-Bond Acceptor4Rotatable Bond Count6Tautomer Count3Exact Mass371.028599MonoIsotopic Mass371.028599Topological Polar Surface Area68.5Heavy Atom Count25Formal Charge0Complexity604Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count1Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: prop-2-enyl
3-[5-[(E)-(4-oxo-2-sulfanylidene-1,
3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
Canonical SMILES: C=CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C=C3C(=O)NC(=S)S3
Isomeric SMILES: C=CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)\C=C\3/C(=O)NC(=S)S3
InChI: InChI=1/C18H13NO4S2/c1-2-8-22-17(21)12-5-3-4-11(9-12)14-7-6-13(23-14)10-
15-16(20)19-18(24)25-15/h2-7,9-10H,1,8H2,(H,19,20,24)/b15-10+/f/h19H


Compound Info:CID: 2189017  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 71 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 41832350 - External ID: 1634302
   ZINC ( 1 )
SID: 2594494 - External ID: ZINC02830788

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2594494 - External ID: ZINC02830788

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2189017Molecular Weight371.43012 [g/mol]Molecular FormulaC18H13NO4S2XLogP2.9H-Bond Donor1H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]
ZINC02830788,,,   :Molecular Weight371.43012 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight371.43012 [g/mol]
Molecular FormulaC18H13NO4S2
XLogP2.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count3
Exact Mass371.028599
MonoIsotopic Mass371.028599
Topological Polar Surface Area68.5
Heavy Atom Count25
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: prop-2-enyl
3-[5-[(E)-(4-oxo-2-sulfanylidene-1,
3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
Canonical SMILES: C=CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)C=C3C(=O)NC(=S)S3
Isomeric SMILES: C=CCOC(=O)C1=CC=CC(=C1)C2=CC=C(O2)\C=C\3/C(=O)NC(=S)S3
InChI: InChI=1/C18H13NO4S2/c1-2-8-22-17(21)12-5-3-4-11(9-12)14-7-6-13(23-14)10-
15-16(20)19-18(24)25-15/h2-7,9-10H,1,8H2,(H,19,20,24)/b15-10+/f/h19H

 
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