2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C10H13N3O3S — CID 66373884

IUPAC2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCNC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H13N3O3S/c1-3-4-11-10(16)12-6(2)8-13-7(5-17-8)9(14)15/h3,5-6H,1,4H2,2H3,(H,14,15)(H2,11,12,16)
InChIKeyCDGAUXOQBVFIOA-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.39
Rot. Bonds5

About 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373884) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373884
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC=CCNC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H13N3O3S/c1-3-4-11-10(16)12-6(2)8-13-7(5-17-8)9(14)15/h3,5-6H,1,4H2,2H3,(H,14,15)(H2,11,12,16)
InChIKeyCDGAUXOQBVFIOA-UHFFFAOYSA-N
XLogP1.39
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-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

2-[1-(pent-4-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114264989
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617
2-[1-(1,3-thiazol-4-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375119
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
2-[1-(3-ethoxypropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372944
2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431
2-[1-[3-(cyclopropylamino)propylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374308
2-[1-[(1-methylimidazol-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373388
2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106283231
2-[1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374683
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374694

Frequently Asked Questions

What is the IUPAC name of 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373884) is 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is C=CCNC(=O)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CDGAUXOQBVFIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-3-4-11-10(16)12-6(2)8-13-7(5-17-8)9(14)15/h3,5-6H,1,4H2,2H3,(H,14,15)(H2,11,12,16).
What are the key properties of 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(prop-2-enylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).