3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid

C13H13N3O3S — CID 63793372

IUPAC3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESNc1nc(C(=O)NCCc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C13H13N3O3S/c14-13-16-10(7-20-13)11(17)15-5-4-8-2-1-3-9(6-8)12(18)19/h1-3,6-7H,4-5H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyNKMIZEQICPFUOR-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.40
Rot. Bonds5

About 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid

3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 63793372) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID63793372
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESNc1nc(C(=O)NCCc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C13H13N3O3S/c14-13-16-10(7-20-13)11(17)15-5-4-8-2-1-3-9(6-8)12(18)19/h1-3,6-7H,4-5H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyNKMIZEQICPFUOR-UHFFFAOYSA-N
XLogP1.40
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(pyrazine-2-carbonylamino)ethyl]benzoic acid
CID 63795096
3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 63794042
2-(aminomethyl)-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119798217
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
CID 66388542
3-[2-[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]ethyl]benzoic acid
CID 120535501
3-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 75356313
N-[2-(3-chlorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443636
3-[2-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]benzoic acid
CID 79399210

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid (CID 63793372) is 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid is Nc1nc(C(=O)NCCc2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is NKMIZEQICPFUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-13-16-10(7-20-13)11(17)15-5-4-8-2-1-3-9(6-8)12(18)19/h1-3,6-7H,4-5H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid?
3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.40, 5 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-thiazole-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 63793372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).