2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid

C13H15N3O2S — CID 113387502

IUPAC2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCc1cnc(C(C)Nc2ccc(N)c(C(=O)O)c2)s1
InChIInChI=1S/C13H15N3O2S/c1-7-6-15-12(19-7)8(2)16-9-3-4-11(14)10(5-9)13(17)18/h3-6,8,16H,14H2,1-2H3,(H,17,18)
InChIKeyGZILVKUKNCWALK-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.91
Rot. Bonds4

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

2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (PubChem CID 113387502) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
PubChem CID113387502
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCc1cnc(C(C)Nc2ccc(N)c(C(=O)O)c2)s1
InChIInChI=1S/C13H15N3O2S/c1-7-6-15-12(19-7)8(2)16-9-3-4-11(14)10(5-9)13(17)18/h3-6,8,16H,14H2,1-2H3,(H,17,18)
InChIKeyGZILVKUKNCWALK-UHFFFAOYSA-N
XLogP2.91
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]phenyl]ethanone
CID 104613096
3-bromo-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 102823310
2-bromo-4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 107282266
5-amino-2,4-dimethyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 102705874
2-amino-5-[1-(furan-2-yl)ethylamino]benzoic acid
CID 60989949
2-amino-5-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 66195282
3-amino-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 112702022
4-amino-2-chloro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 115741114
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 107281803
2-bromo-4-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 112704951
2-fluoro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 64993384
5-[1-(5-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 104607848

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (CID 113387502) is 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is Cc1cnc(C(C)Nc2ccc(N)c(C(=O)O)c2)s1.
What is the InChIKey of 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The InChIKey is GZILVKUKNCWALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-7-6-15-12(19-7)8(2)16-9-3-4-11(14)10(5-9)13(17)18/h3-6,8,16H,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 113387502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).