3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid

C16H12N2O2S — CID 63152488

IUPAC3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCc1cccnc1-c1nc(-c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C16H12N2O2S/c1-10-4-3-7-17-14(10)15-18-13(9-21-15)11-5-2-6-12(8-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyIOJGMSOMZWSOQU-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.88
Rot. Bonds3

About 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid

3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 63152488) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID63152488
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCc1cccnc1-c1nc(-c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C16H12N2O2S/c1-10-4-3-7-17-14(10)15-18-13(9-21-15)11-5-2-6-12(8-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyIOJGMSOMZWSOQU-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ER-36009
CID 10172878
4-Phenyl-2-(4-pyridyl)thiazole-5-carboxylic acid
CID 73012807
6-Methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 2795963
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzoic acid
CID 704565
2-[4-(4-Methylphenyl)-2-(pyridin-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 1955694
2-(2-Azanyl-1,3-Thiazol-4-Yl)pyridine-4-Carboxylic Acid
CID 96607511
3-[2-(4-Methylcyclohexyl)-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 46911331
3-[2-[(4-Methylcyclohexylidene)methyl]-3-pyridinyl]-5-phenylthiophene-2-carboxylic acid
CID 49863000
2-[5-(4-Methylphenyl)-2-pyridin-3-yl-1,3-thiazol-4-yl]acetic acid
CID 2384336
2-Hydroxy-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)benzamide
CID 4794330
3-[[(2S)-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanoyl]amino]-5-pyridin-4-ylbenzoic acid
CID 69643233
2-[4-(4-methylphenyl)-2-pyridin-2-yl-1,3-thiazol-5-yl]acetic Acid
CID 2118147

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid (CID 63152488) is 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid is Cc1cccnc1-c1nc(-c2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is IOJGMSOMZWSOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-10-4-3-7-17-14(10)15-18-13(9-21-15)11-5-2-6-12(8-11)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 63152488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).