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

C17H10FN3O2S — CID 144751359

IUPAC2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(-c2ncc(-c3ncc(C(=O)O)s3)cc2C#N)ccc1F
InChIInChI=1S/C17H10FN3O2S/c1-9-4-10(2-3-13(9)18)15-11(6-19)5-12(7-20-15)16-21-8-14(24-16)17(22)23/h2-5,7-8H,1H3,(H,22,23)
InChIKeyIKKOQKYUIDLCPX-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.89
Rot. Bonds3

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

2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 144751359) has the molecular formula C17H10FN3O2S and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid
PubChem CID144751359
Molecular FormulaC17H10FN3O2S
Molecular Weight339.35 g/mol
Exact Mass339.05
IUPAC Name2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(-c2ncc(-c3ncc(C(=O)O)s3)cc2C#N)ccc1F
InChIInChI=1S/C17H10FN3O2S/c1-9-4-10(2-3-13(9)18)15-11(6-19)5-12(7-20-15)16-21-8-14(24-16)17(22)23/h2-5,7-8H,1H3,(H,22,23)
InChIKeyIKKOQKYUIDLCPX-UHFFFAOYSA-N
XLogP3.89
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid (CID 144751359) is 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid is Cc1cc(-c2ncc(-c3ncc(C(=O)O)s3)cc2C#N)ccc1F.
What is the InChIKey of 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IKKOQKYUIDLCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O2S/c1-9-4-10(2-3-13(9)18)15-11(6-19)5-12(7-20-15)16-21-8-14(24-16)17(22)23/h2-5,7-8H,1H3,(H,22,23).
What are the key properties of 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid?
2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 144751359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).