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

C13H14N2O2S — CID 43736143

IUPAC3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)cc2C)cs1
InChIInChI=1S/C13H14N2O2S/c1-8-5-10(13(16)17)3-4-12(8)14-6-11-7-18-9(2)15-11/h3-5,7,14H,6H2,1-2H3,(H,16,17)
InChIKeyZQCXBVDYCBBJKQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.07
Rot. Bonds4

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

3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (PubChem CID 43736143) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
PubChem CID43736143
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)cc2C)cs1
InChIInChI=1S/C13H14N2O2S/c1-8-5-10(13(16)17)3-4-12(8)14-6-11-7-18-9(2)15-11/h3-5,7,14H,6H2,1-2H3,(H,16,17)
InChIKeyZQCXBVDYCBBJKQ-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 82785079
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
3-methyl-4-(methylamino)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55163251
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinoline-2-carboxylic acid
CID 63377198
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
2-methoxy-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 54865790
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (CID 43736143) is 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is Cc1nc(CNc2ccc(C(=O)O)cc2C)cs1.
What is the InChIKey of 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The InChIKey is ZQCXBVDYCBBJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-5-10(13(16)17)3-4-12(8)14-6-11-7-18-9(2)15-11/h3-5,7,14H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid has a molecular weight of 262.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 43736143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).