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

C23H21N3O4S — CID 4224673

IUPAC2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)N=C2SCC(=O)NC2CC2)cc1
InChIInChI=1S/C23H21N3O4S/c1-14-2-7-17(8-3-14)26-22(28)18(10-15-4-9-19-20(11-15)30-13-29-19)25-23(26)31-12-21(27)24-16-5-6-16/h2-4,7-11,16H,5-6,12-13H2,1H3,(H,24,27)
InChIKeyPZZGRALLNSFEKT-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.48
Rot. Bonds5

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

2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide (PubChem CID 4224673) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
PubChem CID4224673
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide
SMILESCc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)N=C2SCC(=O)NC2CC2)cc1
InChIInChI=1S/C23H21N3O4S/c1-14-2-7-17(8-3-14)26-22(28)18(10-15-4-9-19-20(11-15)30-13-29-19)25-23(26)31-12-21(27)24-16-5-6-16/h2-4,7-11,16H,5-6,12-13H2,1H3,(H,24,27)
InChIKeyPZZGRALLNSFEKT-UHFFFAOYSA-N
XLogP3.48
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 6307576
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)imidazol-4-one
CID 6109146
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 4281706
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2629110
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 2609509
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
N-cyclopentyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2479140
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylimidazol-4-one
CID 2609523
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504255
2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 2375511
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-butylsulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 78812840
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
CID 16504225

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide (CID 4224673) is 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide is Cc1ccc(N2C(=O)C(=Cc3ccc4c(c3)OCO4)N=C2SCC(=O)NC2CC2)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide?
The InChIKey is PZZGRALLNSFEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-14-2-7-17(8-3-14)26-22(28)18(10-15-4-9-19-20(11-15)30-13-29-19)25-23(26)31-12-21(27)24-16-5-6-16/h2-4,7-11,16H,5-6,12-13H2,1H3,(H,24,27).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide?
2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide has a molecular weight of 435.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-cyclopropylacetamide is sourced from PubChem (CID 4224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).