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'}

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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).