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

C22H19FN2O4S — CID 42497437

IUPAC(3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(F)cc4)CC(=O)N32)cc1OC
InChIInChI=1S/C22H19FN2O4S/c1-28-18-8-5-14(9-19(18)29-2)22(27)12-30-21-17(11-24)16(10-20(26)25(21)22)13-3-6-15(23)7-4-13/h3-9,16,27H,10,12H2,1-2H3/t16-,22-/m1/s1
InChIKeyCYEAIYDQXPZHDQ-OPAMFIHVSA-N
MW426.47 g/mol
LogP3.49
Rot. Bonds4

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

(3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 42497437) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

Compound Name(3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
PubChem CID42497437
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name(3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
SMILESCOc1ccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(F)cc4)CC(=O)N32)cc1OC
InChIInChI=1S/C22H19FN2O4S/c1-28-18-8-5-14(9-19(18)29-2)22(27)12-30-21-17(11-24)16(10-20(26)25(21)22)13-3-6-15(23)7-4-13/h3-9,16,27H,10,12H2,1-2H3/t16-,22-/m1/s1
InChIKeyCYEAIYDQXPZHDQ-OPAMFIHVSA-N
XLogP3.49
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-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

(3S,7S)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497439
(3S,7R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-7-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497730
(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)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497669
(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
(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
(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
3-(3,4-dimethoxyphenyl)-7-(2-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23604414
(3S,7R)-3-(3,4-dimethoxyphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497445
(3R,7S)-7-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497917
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
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

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The IUPAC name of (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 42497437) is (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-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)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The canonical SMILES for (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is COc1ccc([C@]2(O)CSC3=C(C#N)[C@@H](c4ccc(F)cc4)CC(=O)N32)cc1OC.
What is the InChIKey of (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
The InChIKey is CYEAIYDQXPZHDQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-28-18-8-5-14(9-19(18)29-2)22(27)12-30-21-17(11-24)16(10-20(26)25(21)22)13-3-6-15(23)7-4-13/h3-9,16,27H,10,12H2,1-2H3/t16-,22-/m1/s1.
What are the key properties of (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?
(3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 426.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3-(3,4-dimethoxyphenyl)-7-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 42497437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).