(E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide

C14H12ClNO2S2 — CID 2459292

IUPAC(E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide
SMILESNC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCS1
InChIInChI=1S/C14H12ClNO2S2/c15-10-4-1-9(2-5-10)3-6-11(17)12(13(16)18)14-19-7-8-20-14/h1-6H,7-8H2,(H2,16,18)/b6-3+
InChIKeyIAVIODZTSUMXRD-ZZXKWVIFSA-N
MW325.84 g/mol
LogP3.10
Rot. Bonds4

About (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide

(E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide (PubChem CID 2459292) has the molecular formula C14H12ClNO2S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide.

Molecular Properties

Compound Name(E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide
PubChem CID2459292
Molecular FormulaC14H12ClNO2S2
Molecular Weight325.84 g/mol
Exact Mass325.00
IUPAC Name(E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide
SMILESNC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCS1
InChIInChI=1S/C14H12ClNO2S2/c15-10-4-1-9(2-5-10)3-6-11(17)12(13(16)18)14-19-7-8-20-14/h1-6H,7-8H2,(H2,16,18)/b6-3+
InChIKeyIAVIODZTSUMXRD-ZZXKWVIFSA-N
XLogP3.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-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

(4E)-5-(4-chlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide
CID 2459247
(4E)-5-(2,6-dichlorophenyl)-2-(1,3-dithietan-2-ylidene)-3-oxopent-4-enamide
CID 2459285
(Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one
CID 5351405
(E)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one
CID 5903672
(4E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enamide
CID 2459243
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxobutanamide
CID 5888603
(2Z)-2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide
CID 57982475
2-(4-Chloro-3-fluorobenzylidene)-3-oxobutanamide
CID 76695326
(2E)-2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide
CID 87239286
(E)-2-[bis(ethylsulfanyl)methylidene]-5-(4-chlorophenyl)-3-oxopent-4-enamide
CID 11610085
(E)-N-butyl-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide
CID 11973818
2-(4-Chlorophenyl)-6-ethylsulfanyl-4-oxo-2,3-dihydrothiopyran-5-carboxamide
CID 24949669

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide?
The IUPAC name of (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide (CID 2459292) is (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide.
What is the SMILES notation for (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide?
The canonical SMILES for (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide is NC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCS1.
What is the InChIKey of (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide?
The InChIKey is IAVIODZTSUMXRD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H12ClNO2S2/c15-10-4-1-9(2-5-10)3-6-11(17)12(13(16)18)14-19-7-8-20-14/h1-6H,7-8H2,(H2,16,18)/b6-3+.
What are the key properties of (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide?
(E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide has a molecular weight of 325.84 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide is sourced from PubChem (CID 2459292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).