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

C17H14N2O2S — CID 147535030

IUPAC3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid
SMILESCc1ccccc1Nc1nc(-c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C17H14N2O2S/c1-11-5-2-3-8-14(11)18-17-19-15(10-22-17)12-6-4-7-13(9-12)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyFNUKSTIYDSXVNA-UHFFFAOYSA-N
MW310.38 g/mol
LogP4.56
Rot. Bonds4

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

3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 147535030) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid
PubChem CID147535030
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid
SMILESCc1ccccc1Nc1nc(-c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C17H14N2O2S/c1-11-5-2-3-8-14(11)18-17-19-15(10-22-17)12-6-4-7-13(9-12)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyFNUKSTIYDSXVNA-UHFFFAOYSA-N
XLogP4.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Amino-1,3-thiazol-4-yl)benzoic acid
CID 613179
4-{[4-(4-Fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
CID 695906
4-{[4'-Methyl-2'-(propanoylamino)-4,5'-bi-1,3-thiazol-2-yl]amino}benzoic acid
CID 2230893
4-{[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 24776309
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzoic acid
CID 704565
4-[(4-Phenyl-1,3-thiazol-2-yl)amino]benzoic acid
CID 877536
CID 16195272
CID 16195272
4-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 673346
3-((2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)amino)benzoic acid
CID 3128427
NF-kappaBeta activator 1
CID 151901137
N-(4-Phenyl-thiazol-2-yl)-phthalamic acid
CID 739384
(2-Anilino-4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 950344

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid (CID 147535030) is 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid is Cc1ccccc1Nc1nc(-c2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is FNUKSTIYDSXVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-11-5-2-3-8-14(11)18-17-19-15(10-22-17)12-6-4-7-13(9-12)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 310.38 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylanilino)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 147535030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).