(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C13H14ClNO3S — CID 5334713

IUPAC(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO3S/c14-12-4-2-1-3-10(12)5-6-13(16)15-11-7-8-19(17,18)9-11/h1-6,11H,7-9H2,(H,15,16)/b6-5+
InChIKeyGFPKHNPIANRRGN-AATRIKPKSA-N
MW299.78 g/mol
LogP1.66
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 5334713) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID5334713
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14ClNO3S/c14-12-4-2-1-3-10(12)5-6-13(16)15-11-7-8-19(17,18)9-11/h1-6,11H,7-9H2,(H,15,16)/b6-5+
InChIKeyGFPKHNPIANRRGN-AATRIKPKSA-N
XLogP1.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide 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

(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 6265521
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
3-(2-chlorophenyl)-N-cyclooctylprop-2-enamide
CID 966037
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 60809194
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 38833129
1-(2-chlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 7256191
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
(3R)-N'-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083263

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 5334713) is (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is GFPKHNPIANRRGN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c14-12-4-2-1-3-10(12)5-6-13(16)15-11-7-8-19(17,18)9-11/h1-6,11H,7-9H2,(H,15,16)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 299.78 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 5334713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).