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

C22H17ClN2O4S — CID 42497491

IUPACmethyl 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
SMILESCOC(=O)c1ccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClN2O4S/c1-29-21(27)14-4-2-13(3-5-14)17-10-19(26)25-20(18(17)11-24)30-12-22(25,28)15-6-8-16(23)9-7-15/h2-9,17,28H,10,12H2,1H3/t17-,22-/m1/s1
InChIKeyLEMOSZUDSGHOLA-VGOFRKELSA-N
MW440.91 g/mol
LogP3.77
Rot. Bonds3

About 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

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 (PubChem CID 42497491) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID42497491
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClN2O4S/c1-29-21(27)14-4-2-13(3-5-14)17-10-19(26)25-20(18(17)11-24)30-12-22(25,28)15-6-8-16(23)9-7-15/h2-9,17,28H,10,12H2,1H3/t17-,22-/m1/s1
InChIKeyLEMOSZUDSGHOLA-VGOFRKELSA-N
XLogP3.77
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
methyl 4-[(3R,7S)-8-cyano-3-(4-ethoxyphenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridin-7-yl]benzoate
CID 42497531
3-(4-chlorophenyl)-3-hydroxy-5-oxo-7-phenyl-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23854406
(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,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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@H]2CC(=O)N3C(=C2C#N)SC[C@@]3(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LEMOSZUDSGHOLA-VGOFRKELSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c1-29-21(27)14-4-2-13(3-5-14)17-10-19(26)25-20(18(17)11-24)30-12-22(25,28)15-6-8-16(23)9-7-15/h2-9,17,28H,10,12H2,1H3/t17-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.91 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42497491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).