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

C12H12N2O2S — CID 43139161

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C12H12N2O2S/c1-8-14-11(7-17-8)6-13-10-4-2-9(3-5-10)12(15)16/h2-5,7,13H,6H2,1H3,(H,15,16)
InChIKeyZWCUTOQJOBQMMI-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.76
Rot. Bonds4

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

4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (PubChem CID 43139161) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
PubChem CID43139161
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C12H12N2O2S/c1-8-14-11(7-17-8)6-13-10-4-2-9(3-5-10)12(15)16/h2-5,7,13H,6H2,1H3,(H,15,16)
InChIKeyZWCUTOQJOBQMMI-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

4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43736143
4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 82785079
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
N-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 43742551
[4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 43745271
4-butyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 30049651
N-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 115592184
N-[2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 54862658
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 28781201
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 60941885
3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-N-propan-2-ylbenzamide
CID 43693975

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid (CID 43139161) is 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is Cc1nc(CNc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
The InChIKey is ZWCUTOQJOBQMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-14-11(7-17-8)6-13-10-4-2-9(3-5-10)12(15)16/h2-5,7,13H,6H2,1H3,(H,15,16).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid?
4-[(2-methyl-1,3-thiazol-4-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 4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 43139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).