2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide

C26H21N3O4S — CID 46689245

IUPAC2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SC(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O4S/c1-16-7-10-19(11-8-16)29-25(31)20(13-17-9-12-21-22(14-17)33-15-32-21)28-26(29)34-23(24(27)30)18-5-3-2-4-6-18/h2-14,23H,15H2,1H3,(H2,27,30)/b20-13+
InChIKeyKEQVZEJBNKBYOL-DEDYPNTBSA-N
MW471.54 g/mol
LogP4.43
Rot. Bonds5

About 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide

2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide (PubChem CID 46689245) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide
PubChem CID46689245
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SC(C(N)=O)c2ccccc2)cc1
InChIInChI=1S/C26H21N3O4S/c1-16-7-10-19(11-8-16)29-25(31)20(13-17-9-12-21-22(14-17)33-15-32-21)28-26(29)34-23(24(27)30)18-5-3-2-4-6-18/h2-14,23H,15H2,1H3,(H2,27,30)/b20-13+
InChIKeyKEQVZEJBNKBYOL-DEDYPNTBSA-N
XLogP4.43
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide 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

(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
5-(1,3-benzodioxol-5-ylmethylidene)-2-butan-2-ylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 72693914
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylimidazol-4-one
CID 16504238
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504225
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
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
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
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]sulfanylimidazol-4-one
CID 16504271
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 2609509

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide?
The IUPAC name of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide (CID 46689245) is 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide?
The canonical SMILES for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide is Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SC(C(N)=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide?
The InChIKey is KEQVZEJBNKBYOL-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-16-7-10-19(11-8-16)29-25(31)20(13-17-9-12-21-22(14-17)33-15-32-21)28-26(29)34-23(24(27)30)18-5-3-2-4-6-18/h2-14,23H,15H2,1H3,(H2,27,30)/b20-13+.
What are the key properties of 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide?
2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide has a molecular weight of 471.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 46689245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).