4-(1,3-thiazol-2-ylmethylamino)benzoic acid

C11H10N2O2S — CID 62231543

IUPAC4-(1,3-thiazol-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2nccs2)cc1
InChIInChI=1S/C11H10N2O2S/c14-11(15)8-1-3-9(4-2-8)13-7-10-12-5-6-16-10/h1-6,13H,7H2,(H,14,15)
InChIKeyURASARUTCKZKRX-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.45
Rot. Bonds4

About 4-(1,3-thiazol-2-ylmethylamino)benzoic acid

4-(1,3-thiazol-2-ylmethylamino)benzoic acid (PubChem CID 62231543) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethylamino)benzoic acid
PubChem CID62231543
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name4-(1,3-thiazol-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2nccs2)cc1
InChIInChI=1S/C11H10N2O2S/c14-11(15)8-1-3-9(4-2-8)13-7-10-12-5-6-16-10/h1-6,13H,7H2,(H,14,15)
InChIKeyURASARUTCKZKRX-UHFFFAOYSA-N
XLogP2.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-thiazol-2-ylmethylamino)phenyl]acetamide
CID 63655785
4-(1,3-thiazol-2-ylmethylcarbamoyl)benzoic acid
CID 54962478
4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63656617
4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide
CID 70094072
N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285050
4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
4-[(3-aminothiophen-2-yl)methylamino]benzoic acid
CID 66387122
2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231705
2-methyl-2-(1,3-thiazol-2-ylmethylamino)propanoic acid
CID 78969560
3-(1,3-thiazol-2-ylmethylamino)pyrazine-2-carboxylic acid
CID 62709979
4-(pyrimidin-4-ylmethylamino)benzoic acid
CID 55210671
4-[(3-acetamidothiophen-2-yl)methylamino]benzoic acid
CID 66387123

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-(1,3-thiazol-2-ylmethylamino)benzoic acid (CID 62231543) is 4-(1,3-thiazol-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2nccs2)cc1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethylamino)benzoic acid?
The InChIKey is URASARUTCKZKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-11(15)8-1-3-9(4-2-8)13-7-10-12-5-6-16-10/h1-6,13H,7H2,(H,14,15).
What are the key properties of 4-(1,3-thiazol-2-ylmethylamino)benzoic acid?
4-(1,3-thiazol-2-ylmethylamino)benzoic acid has a molecular weight of 234.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 62231543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).