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

C16H12N2O2S — CID 63839631

IUPAC4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCc1ccnc(-c2nc(-c3ccc(C(=O)O)cc3)cs2)c1
InChIInChI=1S/C16H12N2O2S/c1-10-6-7-17-13(8-10)15-18-14(9-21-15)11-2-4-12(5-3-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyOYWWAZWYFZEMQG-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.88
Rot. Bonds3

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

4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 63839631) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID63839631
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid
SMILESCc1ccnc(-c2nc(-c3ccc(C(=O)O)cc3)cs2)c1
InChIInChI=1S/C16H12N2O2S/c1-10-6-7-17-13(8-10)15-18-14(9-21-15)11-2-4-12(5-3-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyOYWWAZWYFZEMQG-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid (CID 63839631) is 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid is Cc1ccnc(-c2nc(-c3ccc(C(=O)O)cc3)cs2)c1.
What is the InChIKey of 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is OYWWAZWYFZEMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-10-6-7-17-13(8-10)15-18-14(9-21-15)11-2-4-12(5-3-11)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid?
4-[2-(4-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 4-[2-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 63839631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).