5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one

C22H22N2O3S — CID 72693914

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
SMILESCCC(C)SC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C22H22N2O3S/c1-4-15(3)28-22-23-18(11-16-7-10-19-20(12-16)27-13-26-19)21(25)24(22)17-8-5-14(2)6-9-17/h5-12,15H,4,13H2,1-3H3
InChIKeyVBNVRPGZNVEWKW-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.00
Rot. Bonds4

About 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one (PubChem CID 72693914) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
PubChem CID72693914
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
SMILESCCC(C)SC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C22H22N2O3S/c1-4-15(3)28-22-23-18(11-16-7-10-19-20(12-16)27-13-26-19)21(25)24(22)17-8-5-14(2)6-9-17/h5-12,15H,4,13H2,1-3H3
InChIKeyVBNVRPGZNVEWKW-UHFFFAOYSA-N
XLogP5.00
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-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

2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2629110
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one
CID 16504238
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
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
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 2609509
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
CID 4224673
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)-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504225
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(1,2-oxazol-3-yl)acetamide
CID 16592200

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one (CID 72693914) is 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one is CCC(C)SC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one?
The InChIKey is VBNVRPGZNVEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-4-15(3)28-22-23-18(11-16-7-10-19-20(12-16)27-13-26-19)21(25)24(22)17-8-5-14(2)6-9-17/h5-12,15H,4,13H2,1-3H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one has a molecular weight of 394.50 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one is sourced from PubChem (CID 72693914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).