1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid

C13H14N4O3S — CID 107496776

IUPAC1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1nc(/C=C/C(=O)NCCn2cnc(C(=O)O)c2)cs1
InChIInChI=1S/C13H14N4O3S/c1-9-16-10(7-21-9)2-3-12(18)14-4-5-17-6-11(13(19)20)15-8-17/h2-3,6-8H,4-5H2,1H3,(H,14,18)(H,19,20)/b3-2+
InChIKeyWLVPTPGJGBVKLS-NSCUHMNNSA-N
MW306.35 g/mol
LogP1.18
Rot. Bonds6

About 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496776) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496776
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1nc(/C=C/C(=O)NCCn2cnc(C(=O)O)c2)cs1
InChIInChI=1S/C13H14N4O3S/c1-9-16-10(7-21-9)2-3-12(18)14-4-5-17-6-11(13(19)20)15-8-17/h2-3,6-8H,4-5H2,1H3,(H,14,18)(H,19,20)/b3-2+
InChIKeyWLVPTPGJGBVKLS-NSCUHMNNSA-N
XLogP1.18
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496785
1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497246
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 77016475
(E)-N-(5-hydroxypentyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 107319083
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496353
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498453
(E)-N-(2-ethylbutyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 115612896
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498296

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107496776) is 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid is Cc1nc(/C=C/C(=O)NCCn2cnc(C(=O)O)c2)cs1.
What is the InChIKey of 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is WLVPTPGJGBVKLS-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-9-16-10(7-21-9)2-3-12(18)14-4-5-17-6-11(13(19)20)15-8-17/h2-3,6-8H,4-5H2,1H3,(H,14,18)(H,19,20)/b3-2+.
What are the key properties of 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).