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

C12H11N3O3S — CID 55120222

IUPAC3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid
SMILESNc1nc(CC(=O)Nc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C12H11N3O3S/c13-12-15-9(6-19-12)5-10(16)14-8-3-1-2-7(4-8)11(17)18/h1-4,6H,5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyNOBKZLWQLLBVHR-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.60
Rot. Bonds4

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

3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid (PubChem CID 55120222) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid
PubChem CID55120222
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid
SMILESNc1nc(CC(=O)Nc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C12H11N3O3S/c13-12-15-9(6-19-12)5-10(16)14-8-3-1-2-7(4-8)11(17)18/h1-4,6H,5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyNOBKZLWQLLBVHR-UHFFFAOYSA-N
XLogP1.60
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-N-ethylbenzamide
CID 62799063
2-(2-amino-1,3-thiazol-4-yl)-N-(3-chlorophenyl)acetamide
CID 55120912
2-(2-amino-1,3-thiazol-4-yl)-N-pyridin-4-ylacetamide
CID 62795383
2-(2-amino-1,3-thiazol-4-yl)-N-[3-(methoxymethyl)phenyl]acetamide
CID 62799415
2-(2-amino-1,3-thiazol-4-yl)-N-(3-ethoxyphenyl)acetamide
CID 62800309
4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid
CID 62800000
2-(2-amino-1,3-thiazol-4-yl)-N-thiophen-3-ylacetamide
CID 66351961
2-(2-amino-1,3-thiazol-4-yl)-N-(1-benzothiophen-5-yl)acetamide
CID 62798357
2-(2-amino-1,3-thiazol-4-yl)-N-(4-iodophenyl)acetamide
CID 12686359
2-(2-amino-1,3-thiazol-4-yl)-N-[3-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 123534088
methyl 3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 9123441
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetamide
CID 62798897

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid (CID 55120222) is 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid is Nc1nc(CC(=O)Nc2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid?
The InChIKey is NOBKZLWQLLBVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c13-12-15-9(6-19-12)5-10(16)14-8-3-1-2-7(4-8)11(17)18/h1-4,6H,5H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid?
3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid has a molecular weight of 277.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 55120222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).