(2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

C17H10ClN3OS — CID 94217571

IUPAC(2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccn1
InChIInChI=1S/C17H10ClN3OS/c18-12-5-3-4-11(8-12)17-21-15(10-23-17)16(22)13(9-19)14-6-1-2-7-20-14/h1-8,10,13H/t13-/m1/s1
InChIKeyWQKAKCPBCXKLSD-CYBMUJFWSA-N
MW339.81 g/mol
LogP4.35
Rot. Bonds4

About (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile

(2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (PubChem CID 94217571) has the molecular formula C17H10ClN3OS and a molecular weight of 339.81 g/mol. Its IUPAC name is (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
PubChem CID94217571
Molecular FormulaC17H10ClN3OS
Molecular Weight339.81 g/mol
Exact Mass339.02
IUPAC Name(2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile
SMILESN#C[C@@H](C(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccn1
InChIInChI=1S/C17H10ClN3OS/c18-12-5-3-4-11(8-12)17-21-15(10-23-17)16(22)13(9-19)14-6-1-2-7-20-14/h1-8,10,13H/t13-/m1/s1
InChIKeyWQKAKCPBCXKLSD-CYBMUJFWSA-N
XLogP4.35
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 56515004
3-(2-chloro-6-fluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908809
3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 79478763
2-(3-chlorophenyl)-N-[(2S)-1-cyanopropan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 95145000
N-(4-acetamidophenyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46479944
N-(3-aminobutyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119496862
N'-[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]pyridine-2-carbohydrazide
CID 17495634
2-(3-chlorophenyl)-N-(1-cyanocyclobutyl)-1,3-thiazole-4-carboxamide
CID 47084109
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55392939
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 134052740
2-(3-chlorophenyl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 86933073

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The IUPAC name of (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile (CID 94217571) is (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile.
What is the SMILES notation for (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The canonical SMILES for (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is N#C[C@@H](C(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccn1.
What is the InChIKey of (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
The InChIKey is WQKAKCPBCXKLSD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H10ClN3OS/c18-12-5-3-4-11(8-12)17-21-15(10-23-17)16(22)13(9-19)14-6-1-2-7-20-14/h1-8,10,13H/t13-/m1/s1.
What are the key properties of (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile?
(2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile has a molecular weight of 339.81 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-3-oxo-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 94217571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).