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

C13H15N3O2S — CID 106039434

IUPAC4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2cc(N)ccc2C(=O)O)cs1
InChIInChI=1S/C13H15N3O2S/c1-8-16-10(7-19-8)4-5-15-12-6-9(14)2-3-11(12)13(17)18/h2-3,6-7,15H,4-5,14H2,1H3,(H,17,18)
InChIKeyAZQHHEWPVRPENH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.39
Rot. Bonds5

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

4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid (PubChem CID 106039434) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
PubChem CID106039434
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
SMILESCc1nc(CCNc2cc(N)ccc2C(=O)O)cs1
InChIInChI=1S/C13H15N3O2S/c1-8-16-10(7-19-8)4-5-15-12-6-9(14)2-3-11(12)13(17)18/h2-3,6-7,15H,4-5,14H2,1H3,(H,17,18)
InChIKeyAZQHHEWPVRPENH-UHFFFAOYSA-N
XLogP2.39
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.39
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

4-amino-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 106036023
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
5-amino-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenesulfonamide
CID 106036210
5-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 114139204
1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106036005
3-amino-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 106035993
2-amino-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 114139616
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106042806
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid
CID 114139063
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106034765
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The IUPAC name of 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid (CID 106039434) is 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid is Cc1nc(CCNc2cc(N)ccc2C(=O)O)cs1.
What is the InChIKey of 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
The InChIKey is AZQHHEWPVRPENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-16-10(7-19-8)4-5-15-12-6-9(14)2-3-11(12)13(17)18/h2-3,6-7,15H,4-5,14H2,1H3,(H,17,18).
What are the key properties of 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid?
4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 106039434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).