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

C13H14N2O2S — CID 62516219

IUPAC5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1ccc(NCc2nc(C)cs2)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O2S/c1-8-3-4-11(10(5-8)13(16)17)14-6-12-15-9(2)7-18-12/h3-5,7,14H,6H2,1-2H3,(H,16,17)
InChIKeyCNNABIANPCRURW-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.07
Rot. Bonds4

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

5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (PubChem CID 62516219) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
PubChem CID62516219
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
SMILESCc1ccc(NCc2nc(C)cs2)c(C(=O)O)c1
InChIInChI=1S/C13H14N2O2S/c1-8-3-4-11(10(5-8)13(16)17)14-6-12-15-9(2)7-18-12/h3-5,7,14H,6H2,1-2H3,(H,16,17)
InChIKeyCNNABIANPCRURW-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-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 114907279
5-methyl-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62514277
N,N-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688049
6-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553402
3,5-difluoro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid
CID 63185095
1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766779
5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 62514497
N,2-dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688065
4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81244563
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501
2-[[(2,4-dimethylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378977
2-(butylamino)-5-methylbenzoic acid
CID 18802498

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid (CID 62516219) is 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is Cc1ccc(NCc2nc(C)cs2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
The InChIKey is CNNABIANPCRURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-3-4-11(10(5-8)13(16)17)14-6-12-15-9(2)7-18-12/h3-5,7,14H,6H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid?
5-methyl-2-[(4-methyl-1,3-thiazol-2-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 5-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 62516219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).