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

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

2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide (PubChem CID 2629110) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name	2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
PubChem CID	2629110
Molecular Formula	C25H27N3O4S
Molecular Weight	465.58 g/mol
Exact Mass	465.17
IUPAC Name	2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide
SMILES	CCC(CC)NC(=O)CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1
InChI	InChI=1S/C25H27N3O4S/c1-4-18(5-2)26-23(29)14-33-25-27-20(12-17-8-11-21-22(13-17)32-15-31-21)24(30)28(25)19-9-6-16(3)7-10-19/h6-13,18H,4-5,14-15H2,1-3H3,(H,26,29)/b20-12-
InChIKey	PATUCSHPAFZSSD-NDENLUEZSA-N
XLogP	4.51
TPSA	80.23 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide?

The IUPAC name of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide (CID 2629110) is 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide.

What is the SMILES notation for 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide?

The canonical SMILES for 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C)cc1.

What is the InChIKey of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide?

The InChIKey is PATUCSHPAFZSSD-NDENLUEZSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-18(5-2)26-23(29)14-33-25-27-20(12-17-8-11-21-22(13-17)32-15-31-21)24(30)28(25)19-9-6-16(3)7-10-19/h6-13,18H,4-5,14-15H2,1-3H3,(H,26,29)/b20-12-.

What are the key properties of 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide?

2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide has a molecular weight of 465.58 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanyl-N-pentan-3-ylacetamide is sourced from PubChem (CID 2629110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).