(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one

C25H20N2O3S — CID 16504255

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2ccccc2)cc1
InChIInChI=1S/C25H20N2O3S/c1-17-7-10-20(11-8-17)27-24(28)21(13-19-9-12-22-23(14-19)30-16-29-22)26-25(27)31-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3/b21-13+
InChIKeyDXCQNIIJLJPAHO-FYJGNVAPSA-N
MW428.51 g/mol
LogP5.40
Rot. Bonds4

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one (PubChem CID 16504255) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
PubChem CID16504255
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2ccccc2)cc1
InChIInChI=1S/C25H20N2O3S/c1-17-7-10-20(11-8-17)27-24(28)21(13-19-9-12-22-23(14-19)30-16-29-22)26-25(27)31-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3/b21-13+
InChIKeyDXCQNIIJLJPAHO-FYJGNVAPSA-N
XLogP5.40
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 46689245
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504225
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(4-methylphenyl)imidazol-4-one
CID 31419744
5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 72693914
3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2637041
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
CID 4224673
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2629110
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4281706
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one
CID 16504271

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one (CID 16504255) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2ccccc2)cc1.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one?
The InChIKey is DXCQNIIJLJPAHO-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-17-7-10-20(11-8-17)27-24(28)21(13-19-9-12-22-23(14-19)30-16-29-22)26-25(27)31-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3/b21-13+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one has a molecular weight of 428.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one is sourced from PubChem (CID 16504255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).