(3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

C21H17FN2O2S — CID 92669503

IUPAC(3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCc1ccc([C@]2(O)CSC3=C(C#N)[C@H](c4cccc(F)c4)CC(=O)N32)cc1
InChIInChI=1S/C21H17FN2O2S/c1-13-5-7-15(8-6-13)21(26)12-27-20-18(11-23)17(10-19(25)24(20)21)14-3-2-4-16(22)9-14/h2-9,17,26H,10,12H2,1H3/t17-,21+/m0/s1
InChIKeyVCFVLVIXOJLVFV-LAUBAEHRSA-N
MW380.44 g/mol
LogP3.78
Rot. Bonds2

About (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

(3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 92669503) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID92669503
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name(3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCc1ccc([C@]2(O)CSC3=C(C#N)[C@H](c4cccc(F)c4)CC(=O)N32)cc1
InChIInChI=1S/C21H17FN2O2S/c1-13-5-7-15(8-6-13)21(26)12-27-20-18(11-23)17(10-19(25)24(20)21)14-3-2-4-16(22)9-14/h2-9,17,26H,10,12H2,1H3/t17-,21+/m0/s1
InChIKeyVCFVLVIXOJLVFV-LAUBAEHRSA-N
XLogP3.78
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-fluorophenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23604426
7-(3-fluorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23604424
(3R,7R)-3-(4-fluorophenyl)-3-hydroxy-7-(3-hydroxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 92669511
(3R,7S)-3,7-bis(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497379
(3R,7S)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497868
(3S,7R)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497866
(3S,7R)-3-hydroxy-3-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497562
(3S,7R)-7-(3-chlorophenyl)-3-(4-chlorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497992
(3S,7S)-3-hydroxy-3-(4-methylphenyl)-5-oxo-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497507
3-(4-chlorophenyl)-3-hydroxy-5-oxo-7-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23854406
3-(4-fluorophenyl)-3-hydroxy-5-oxo-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23604497
7-(4-ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23604490

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 92669503) is (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.
What is the SMILES notation for (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is Cc1ccc([C@]2(O)CSC3=C(C#N)[C@H](c4cccc(F)c4)CC(=O)N32)cc1.
What is the InChIKey of (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is VCFVLVIXOJLVFV-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c1-13-5-7-15(8-6-13)21(26)12-27-20-18(11-23)17(10-19(25)24(20)21)14-3-2-4-16(22)9-14/h2-9,17,26H,10,12H2,1H3/t17-,21+/m0/s1.
What are the key properties of (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
(3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 380.44 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-7-(3-fluorophenyl)-3-hydroxy-3-(4-methylphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 92669503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).