ZINC02225908,,, Properties Computed from Structure:Molecular Weight4

[Synonyms]
ZINC02225908


Properties Computed from Structure:Molecular Weight411.515523 [g/mol]Molecular FormulaC21H18FN3OS2XLogP4.2H-Bond Donor0H-Bond Acceptor4Rotatable Bond Count3Exact Mass411.087532MonoIsotopic Mass411.087532Topological Polar Surface Area47.3Heavy Atom Count28Formal Charge0Complexity682Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (8S)-3-(2-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,
8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
Canonical SMILES: CSC1=CC=C(C=C1)C2CC(=O)N3CN(CSC3=C2C#N)C4=CC=CC=C4F
Isomeric SMILES: CSC1=CC=C(C=C1)[C@@H]2CC(=O)N3CN(CSC3=C2C#N)C4=CC=CC=C4F
InChI: InChI=1/C21H18FN3OS2/c1-27-15-8-6-14(7-9-15)16-10-20(26)25-12-24(13-28-
21(25)17(16)11-23)19-5-3-2-4-18(19)22/h2-9,16H,10,12-13H2,1H3/t16-/m0/s1


Compound Info:CID: 1857744  Create Date: 2005-07-13
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 68 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 32980259 - External ID: 1440639
   ZINC ( 1 )
SID: 2255979 - External ID: ZINC02225908

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2255979 - External ID: ZINC02225908

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID1857744Molecular Weight411.515523 [g/mol]Molecular FormulaC21H18FN3OS2XLogP4.2H-Bond Donor0H-Bond Acceptor4  Links
Chemical Structure Search

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[Structure]

[ Properties Computed from Structure]

Molecular Weight	411.515523 [g/mol]
Molecular Formula	C21H18FN3OS2
XLogP	4.2
H-Bond Donor	0
H-Bond Acceptor	4
Rotatable Bond Count	3
Exact Mass	411.087532
MonoIsotopic Mass	411.087532
Topological Polar Surface Area	47.3
Heavy Atom Count	28
Formal Charge	0
Complexity	682
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: (8S)-3-(2-fluorophenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,
8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
Canonical SMILES: CSC1=CC=C(C=C1)C2CC(=O)N3CN(CSC3=C2C#N)C4=CC=CC=C4F
Isomeric SMILES: CSC1=CC=C(C=C1)[C@@H]2CC(=O)N3CN(CSC3=C2C#N)C4=CC=CC=C4F
InChI: InChI=1/C21H18FN3OS2/c1-27-15-8-6-14(7-9-15)16-10-20(26)25-12-24(13-28-
21(25)17(16)11-23)19-5-3-2-4-18(19)22/h2-9,16H,10,12-13H2,1H3/t16-/m0/s1