(4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one

C15H15N3OS2 — CID 71609006

IUPAC(4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
SMILESCSC(=CC(=O)/C=C/c1ccc(/C=C/N=[N+]=[N-])cc1)SC
InChIInChI=1S/C15H15N3OS2/c1-20-15(21-2)11-14(19)8-7-12-3-5-13(6-4-12)9-10-17-18-16/h3-11H,1-2H3/b8-7+,10-9+
InChIKeyYGTPYCYRGKHAAF-XBLVEGMJSA-N
MW317.44 g/mol
LogP5.12
Rot. Bonds7

About (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one

(4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one (PubChem CID 71609006) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
PubChem CID71609006
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC Name(4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
SMILESCSC(=CC(=O)/C=C/c1ccc(/C=C/N=[N+]=[N-])cc1)SC
InChIInChI=1S/C15H15N3OS2/c1-20-15(21-2)11-14(19)8-7-12-3-5-13(6-4-12)9-10-17-18-16/h3-11H,1-2H3/b8-7+,10-9+
InChIKeyYGTPYCYRGKHAAF-XBLVEGMJSA-N
XLogP5.12
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The IUPAC name of (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one (CID 71609006) is (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one.
What is the SMILES notation for (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The canonical SMILES for (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one is CSC(=CC(=O)/C=C/c1ccc(/C=C/N=[N+]=[N-])cc1)SC.
What is the InChIKey of (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The InChIKey is YGTPYCYRGKHAAF-XBLVEGMJSA-N. The full InChI is InChI=1S/C15H15N3OS2/c1-20-15(21-2)11-14(19)8-7-12-3-5-13(6-4-12)9-10-17-18-16/h3-11H,1-2H3/b8-7+,10-9+.
What are the key properties of (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
(4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one has a molecular weight of 317.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[4-[(E)-2-azidoethenyl]phenyl]-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one is sourced from PubChem (CID 71609006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).