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

C12H12N2O2S — CID 82539202

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1csc(CNc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H12N2O2S/c1-8-7-17-11(14-8)6-13-10-4-2-3-9(5-10)12(15)16/h2-5,7,13H,6H2,1H3,(H,15,16)
InChIKeyDUPJONWULODFDR-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.76
Rot. Bonds4

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

3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (PubChem CID 82539202) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
PubChem CID82539202
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1csc(CNc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H12N2O2S/c1-8-7-17-11(14-8)6-13-10-4-2-3-9(5-10)12(15)16/h2-5,7,13H,6H2,1H3,(H,15,16)
InChIKeyDUPJONWULODFDR-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 57390812
3-[(3S)-3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
CID 57392630
3-[(3S)-3-[[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
CID 57396101
3-[[2-[4-(Trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 164608985
3-[(4-Phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid
CID 164611015
Methyl 2-methyl-5-(1,3-thiazol-4-ylmethylamino)benzoate
CID 84597838
3-Fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]benzoic acid
CID 171346789
Methyl 3-[2-(2-methyl-1,3-thiazol-4-yl)acetylamino]benzoate
CID 9123441
4-[2-(4-Fluoropyrrolidin-2-yl)-1,3-thiazol-4-yl]benzoic acid
CID 58256974
4-[2-[4-(Fluoromethyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 68853603
3-fluoro-4-[[(6-methyl-2-propan-2-yl-7H-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
CID 164016268
3-Fluoro-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]benzoic acid
CID 176129023

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (CID 82539202) is 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is Cc1csc(CNc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The InChIKey is DUPJONWULODFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-7-17-11(14-8)6-13-10-4-2-3-9(5-10)12(15)16/h2-5,7,13H,6H2,1H3,(H,15,16).
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 82539202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).