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

C14H12ClNO2S2 — CID 4878820

IUPAC5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide
SMILESNC(=O)C(C(=O)C=Cc1ccc(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)
InChIKeyIAVIODZTSUMXRD-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.10
Rot. Bonds4

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

5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide (PubChem CID 4878820) has the molecular formula C14H12ClNO2S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide
PubChem CID4878820
Molecular FormulaC14H12ClNO2S2
Molecular Weight325.84 g/mol
Exact Mass325.00
IUPAC Name5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide
SMILESNC(=O)C(C(=O)C=Cc1ccc(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)
InChIKeyIAVIODZTSUMXRD-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide?
The IUPAC name of 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide (CID 4878820) is 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide?
The canonical SMILES for 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide is NC(=O)C(C(=O)C=Cc1ccc(Cl)cc1)=C1SCCS1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide?
The InChIKey is IAVIODZTSUMXRD-UHFFFAOYSA-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).
What are the key properties of 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide?
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 5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enamide is sourced from PubChem (CID 4878820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).