(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one

C16H16N2OS2 — CID 71462183

IUPAC(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
SMILESCSC(=CC(=O)/C=C/c1ccc(-n2ccnc2)cc1)SC
InChIInChI=1S/C16H16N2OS2/c1-20-16(21-2)11-15(19)8-5-13-3-6-14(7-4-13)18-10-9-17-12-18/h3-12H,1-2H3/b8-5+
InChIKeyWPNBQWKOAYETOM-VMPITWQZSA-N
MW316.45 g/mol
LogP4.02
Rot. Bonds6

About (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one

(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one (PubChem CID 71462183) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
PubChem CID71462183
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
SMILESCSC(=CC(=O)/C=C/c1ccc(-n2ccnc2)cc1)SC
InChIInChI=1S/C16H16N2OS2/c1-20-16(21-2)11-15(19)8-5-13-3-6-14(7-4-13)18-10-9-17-12-18/h3-12H,1-2H3/b8-5+
InChIKeyWPNBQWKOAYETOM-VMPITWQZSA-N
XLogP4.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-5-(4-imidazol-1-ylphenyl)-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

Related Compounds

3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
CID 15045263
(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
CID 103090983
(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
3-(4-imidazol-1-ylphenyl)prop-2-enenitrile
CID 76913866
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 91942752
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92675033
(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271282

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The IUPAC name of (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one (CID 71462183) is (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one.
What is the SMILES notation for (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The canonical SMILES for (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one is CSC(=CC(=O)/C=C/c1ccc(-n2ccnc2)cc1)SC.
What is the InChIKey of (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
The InChIKey is WPNBQWKOAYETOM-VMPITWQZSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-20-16(21-2)11-15(19)8-5-13-3-6-14(7-4-13)18-10-9-17-12-18/h3-12H,1-2H3/b8-5+.
What are the key properties of (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one?
(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one has a molecular weight of 316.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one is sourced from PubChem (CID 71462183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).