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

C13H14N2O2S — CID 102822761

IUPAC3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
SMILESCc1nc(CN(C)c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C13H14N2O2S/c1-9-14-11(8-18-9)7-15(2)12-5-3-4-10(6-12)13(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyYCCAWVZCUWGGLY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.79
Rot. Bonds4

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

3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid (PubChem CID 102822761) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
PubChem CID102822761
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
SMILESCc1nc(CN(C)c2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C13H14N2O2S/c1-9-14-11(8-18-9)7-15(2)12-5-3-4-10(6-12)13(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyYCCAWVZCUWGGLY-UHFFFAOYSA-N
XLogP2.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
CID 64540970
1-[2-bromo-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]phenyl]ethanone
CID 114068655
2-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethyl]benzoic acid
CID 104548760
2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
CID 81282821
1-(3-chlorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]ethanone
CID 62050486
2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridin-4-amine
CID 103721834
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 102822767
1-[2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325341
4-(dimethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47451144
N'-hydroxy-2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 81277355
N-benzyl-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-N-phenylacetamide
CID 86855956

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid?
The IUPAC name of 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid (CID 102822761) is 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid?
The canonical SMILES for 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid is Cc1nc(CN(C)c2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid?
The InChIKey is YCCAWVZCUWGGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-14-11(8-18-9)7-15(2)12-5-3-4-10(6-12)13(16)17/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid?
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 102822761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).