2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid

C13H15N3O2S — CID 115545249

IUPAC2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESCCc1nc(Nc2cccc(C(=O)O)c2N)sc1C
InChIInChI=1S/C13H15N3O2S/c1-3-9-7(2)19-13(15-9)16-10-6-4-5-8(11(10)14)12(17)18/h4-6H,3,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOMJUHPFATLXETN-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.04
Rot. Bonds4

About 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid

2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid (PubChem CID 115545249) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid
PubChem CID115545249
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid
SMILESCCc1nc(Nc2cccc(C(=O)O)c2N)sc1C
InChIInChI=1S/C13H15N3O2S/c1-3-9-7(2)19-13(15-9)16-10-6-4-5-8(11(10)14)12(17)18/h4-6H,3,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOMJUHPFATLXETN-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid?
The IUPAC name of 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid (CID 115545249) is 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid is CCc1nc(Nc2cccc(C(=O)O)c2N)sc1C.
What is the InChIKey of 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid?
The InChIKey is OMJUHPFATLXETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-9-7(2)19-13(15-9)16-10-6-4-5-8(11(10)14)12(17)18/h4-6H,3,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid?
2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid has a molecular weight of 277.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 115545249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).