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

C13H13N3O3S — CID 66389507

IUPAC2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCC(N)c1nc(C(=O)Nc2ccccc2C(=O)O)cs1
InChIInChI=1S/C13H13N3O3S/c1-7(14)12-16-10(6-20-12)11(17)15-9-5-3-2-4-8(9)13(18)19/h2-7H,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyLWLGWKXKXKXLHD-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.11
Rot. Bonds4

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

2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 66389507) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID66389507
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCC(N)c1nc(C(=O)Nc2ccccc2C(=O)O)cs1
InChIInChI=1S/C13H13N3O3S/c1-7(14)12-16-10(6-20-12)11(17)15-9-5-3-2-4-8(9)13(18)19/h2-7H,14H2,1H3,(H,15,17)(H,18,19)
InChIKeyLWLGWKXKXKXLHD-UHFFFAOYSA-N
XLogP2.11
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-N-[2-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66388563
2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid
CID 66388794
2-(1-aminoethyl)-N-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 66390934
2-(1-aminoethyl)-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 66388213
2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390801
2-(1-aminoethyl)-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66373820
2-(1-aminoethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66372661
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-phenylmethanone
CID 116585747
2-(1-aminoethyl)-N-(5-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66374004
2-(1-aminoethyl)-N-(5-bromo-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66374394

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 66389507) is 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid is CC(N)c1nc(C(=O)Nc2ccccc2C(=O)O)cs1.
What is the InChIKey of 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is LWLGWKXKXKXLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7(14)12-16-10(6-20-12)11(17)15-9-5-3-2-4-8(9)13(18)19/h2-7H,14H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 66389507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).