3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid

C18H14N2O3S — CID 51115527

IUPAC3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)sc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H14N2O3S/c1-11-15(16(21)20-14-8-3-2-4-9-14)24-17(19-11)12-6-5-7-13(10-12)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)
InChIKeyWSMPTUCRSJQIEA-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.07
Rot. Bonds4

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

3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 51115527) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID51115527
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)sc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H14N2O3S/c1-11-15(16(21)20-14-8-3-2-4-9-14)24-17(19-11)12-6-5-7-13(10-12)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23)
InChIKeyWSMPTUCRSJQIEA-UHFFFAOYSA-N
XLogP4.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-phenyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 8871070
4-methyl-N-[3-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 18588468
4-methyl-N-phenyl-2-(4-sulfamoylphenyl)-1,3-thiazole-5-carboxamide
CID 60620632
N-(3-acetylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 9078887
2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55609828
4-methyl-2-phenyl-N-[4-(propylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892921
N-(2-hydroxyphenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 46666287
N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 59420682
4-methyl-N-naphthalen-1-yl-2-phenyl-1,3-thiazole-5-carboxamide
CID 4076042
N-(2-methoxypyrimidin-5-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 71799752
3-[2-[[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]methyl]-4-pyridinyl]benzoic acid
CID 59219225
2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 27674957

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid (CID 51115527) is 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)sc1C(=O)Nc1ccccc1.
What is the InChIKey of 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is WSMPTUCRSJQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-15(16(21)20-14-8-3-2-4-9-14)24-17(19-11)12-6-5-7-13(10-12)18(22)23/h2-10H,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid?
3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 338.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 51115527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).