2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H9ClN4O2S — CID 156772333

IUPAC2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)nc(-c3ccc(Cl)cn3)c2)sc1C(=O)O
InChIInChI=1S/C16H9ClN4O2S/c1-8-14(16(22)23)24-15(20-8)9-4-11(6-18)21-13(5-9)12-3-2-10(17)7-19-12/h2-5,7H,1H3,(H,22,23)
InChIKeyKWHCRHIRKDKMOZ-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.80
Rot. Bonds3

About 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 156772333) has the molecular formula C16H9ClN4O2S and a molecular weight of 356.79 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID156772333
Molecular FormulaC16H9ClN4O2S
Molecular Weight356.79 g/mol
Exact Mass356.01
IUPAC Name2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)nc(-c3ccc(Cl)cn3)c2)sc1C(=O)O
InChIInChI=1S/C16H9ClN4O2S/c1-8-14(16(22)23)24-15(20-8)9-4-11(6-18)21-13(5-9)12-3-2-10(17)7-19-12/h2-5,7H,1H3,(H,22,23)
InChIKeyKWHCRHIRKDKMOZ-UHFFFAOYSA-N
XLogP3.80
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 156772333) is 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc(C#N)nc(-c3ccc(Cl)cn3)c2)sc1C(=O)O.
What is the InChIKey of 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KWHCRHIRKDKMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O2S/c1-8-14(16(22)23)24-15(20-8)9-4-11(6-18)21-13(5-9)12-3-2-10(17)7-19-12/h2-5,7H,1H3,(H,22,23).
What are the key properties of 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 356.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-pyridinyl)-6-cyano-4-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156772333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).