(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

C20H14Cl2N2O2S — CID 42497992

IUPAC(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
SMILESN#CC1=C2SC[C@@](O)(c3ccc(Cl)cc3)N2C(=O)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C20H14Cl2N2O2S/c21-14-6-4-13(5-7-14)20(26)11-27-19-17(10-23)16(9-18(25)24(19)20)12-2-1-3-15(22)8-12/h1-8,16,26H,9,11H2/t16-,20-/m1/s1
InChIKeyFVOPLCVDGOADKO-OXQOHEQNSA-N
MW417.32 g/mol
LogP4.64
Rot. Bonds2

About (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

(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 (PubChem CID 42497992) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42497992
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC Name(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
SMILESN#CC1=C2SC[C@@](O)(c3ccc(Cl)cc3)N2C(=O)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C20H14Cl2N2O2S/c21-14-6-4-13(5-7-14)20(26)11-27-19-17(10-23)16(9-18(25)24(19)20)12-2-1-3-15(22)8-12/h1-8,16,26H,9,11H2/t16-,20-/m1/s1
InChIKeyFVOPLCVDGOADKO-OXQOHEQNSA-N
XLogP4.64
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

3-(4-chlorophenyl)-3-hydroxy-5-oxo-7-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23854406
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
(3S,7R)-7-(4-chlorophenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497352
(3S,7R)-3-(4-chlorophenyl)-3-hydroxy-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497755
(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
(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
methyl 4-[(3S,7R)-3-(4-chlorophenyl)-8-cyano-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
CID 42497491
(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
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-chlorophenyl)-3-hydroxy-7-(3-methoxy-4-propoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497898
(3S,7S)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497923
(3R,7R)-7-(3,4-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497840

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1=C2SC[C@@](O)(c3ccc(Cl)cc3)N2C(=O)C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (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?
The InChIKey is FVOPLCVDGOADKO-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c21-14-6-4-13(5-7-14)20(26)11-27-19-17(10-23)16(9-18(25)24(19)20)12-2-1-3-15(22)8-12/h1-8,16,26H,9,11H2/t16-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.32 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42497992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).