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

C14H15N3O3S — CID 66388542

IUPAC3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCC(N)c1nc(C(=O)NCc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C14H15N3O3S/c1-8(15)13-17-11(7-21-13)12(18)16-6-9-3-2-4-10(5-9)14(19)20/h2-5,7-8H,6,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyJMTJLSYLWGALNO-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.79
Rot. Bonds5

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

3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 66388542) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID66388542
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCC(N)c1nc(C(=O)NCc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C14H15N3O3S/c1-8(15)13-17-11(7-21-13)12(18)16-6-9-3-2-4-10(5-9)14(19)20/h2-5,7-8H,6,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyJMTJLSYLWGALNO-UHFFFAOYSA-N
XLogP1.79
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 107218444
2-(1-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3757058
2-(1-aminoethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3832023
2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 106390834
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716
2-(1-aminoethyl)-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3766569
2-(2-aminoethyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120621953
2-(1-aminobutyl)-N-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3858555
2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3489528
2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3705174
2-(aminomethyl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119734832
2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3852970

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid (CID 66388542) is 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid is CC(N)c1nc(C(=O)NCc2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is JMTJLSYLWGALNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8(15)13-17-11(7-21-13)12(18)16-6-9-3-2-4-10(5-9)14(19)20/h2-5,7-8H,6,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid?
3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 66388542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).