4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid

C19H17NO2S — CID 162757301

IUPAC4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid
SMILESCc1nc(C)c(-c2cc(-c3ccc(C(=O)O)cc3)ccc2C)s1
InChIInChI=1S/C19H17NO2S/c1-11-4-5-16(14-6-8-15(9-7-14)19(21)22)10-17(11)18-12(2)20-13(3)23-18/h4-10H,1-3H3,(H,21,22)
InChIKeyIWAHUXDXWUSLKB-UHFFFAOYSA-N
MW323.42 g/mol
LogP5.10
Rot. Bonds3

About 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid

4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid (PubChem CID 162757301) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid
PubChem CID162757301
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid
SMILESCc1nc(C)c(-c2cc(-c3ccc(C(=O)O)cc3)ccc2C)s1
InChIInChI=1S/C19H17NO2S/c1-11-4-5-16(14-6-8-15(9-7-14)19(21)22)10-17(11)18-12(2)20-13(3)23-18/h4-10H,1-3H3,(H,21,22)
InChIKeyIWAHUXDXWUSLKB-UHFFFAOYSA-N
XLogP5.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]benzoic acid
CID 162757092
4-(4-hydroxy-3-methylphenyl)benzoic acid
CID 15389812
4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-pyridinyl]-2-hydroxybenzoic acid
CID 162757147
4-methyl-3-quinazolin-6-ylbenzoic acid
CID 58829177
4-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)benzoic acid
CID 82063350
4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-methylbenzoic acid
CID 126619412
4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198
(E)-3-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]prop-2-enamide
CID 160618025
4-(4-methylpyrimidin-5-yl)benzoic acid
CID 105467481
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 122569718
4-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 155495503

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid?
The IUPAC name of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid (CID 162757301) is 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid.
What is the SMILES notation for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid?
The canonical SMILES for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid is Cc1nc(C)c(-c2cc(-c3ccc(C(=O)O)cc3)ccc2C)s1.
What is the InChIKey of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid?
The InChIKey is IWAHUXDXWUSLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-11-4-5-16(14-6-8-15(9-7-14)19(21)22)10-17(11)18-12(2)20-13(3)23-18/h4-10H,1-3H3,(H,21,22).
What are the key properties of 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid?
4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid has a molecular weight of 323.42 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methylphenyl]benzoic acid is sourced from PubChem (CID 162757301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).