N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide

C8H9ClN2OS — CID 81428963

IUPACN-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC/C=C/CCl)c1cscn1
InChIInChI=1S/C8H9ClN2OS/c9-3-1-2-4-10-8(12)7-5-13-6-11-7/h1-2,5-6H,3-4H2,(H,10,12)/b2-1+
InChIKeySZNOSUROFVOHKP-OWOJBTEDSA-N
MW216.69 g/mol
LogP1.67
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide

N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide (PubChem CID 81428963) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide
PubChem CID81428963
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC/C=C/CCl)c1cscn1
InChIInChI=1S/C8H9ClN2OS/c9-3-1-2-4-10-8(12)7-5-13-6-11-7/h1-2,5-6H,3-4H2,(H,10,12)/b2-1+
InChIKeySZNOSUROFVOHKP-OWOJBTEDSA-N
XLogP1.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide 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

N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 63038406
N-[(E)-4-chlorobut-2-enyl]thiadiazole-4-carboxamide
CID 81429616
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
N-[3-hydroxy-2-(hydroxymethyl)propyl]-1,3-thiazole-4-carboxamide
CID 143320313
N-[(E)-4-chlorobut-2-enyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909073
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
N-(4-bromobutyl)-1,3-thiazole-4-carboxamide
CID 106845763
N-pentyl-1,3-thiazole-4-carboxamide
CID 62045475
N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide
CID 81430640
N-(4-hydroxybutan-2-yl)-1,3-thiazole-4-carboxamide
CID 81042781
N-(3-acetamidopropyl)-1,3-thiazole-4-carboxamide
CID 84557796
N-butyl-1,3-thiazole-4-carboxamide;ethane
CID 176555037

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide (CID 81428963) is N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide is O=C(NC/C=C/CCl)c1cscn1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide?
The InChIKey is SZNOSUROFVOHKP-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c9-3-1-2-4-10-8(12)7-5-13-6-11-7/h1-2,5-6H,3-4H2,(H,10,12)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide has a molecular weight of 216.69 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 81428963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).