3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C26H19N5O4S — CID 2637041

About 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2637041) has the molecular formula C26H19N5O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
• PubChem CID: 2637041
• Molecular Formula: C26H19N5O4S
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.12
• IUPAC Name: 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCn2nnc3ccccc3c2=O)cc1
• InChI: InChI=1S/C26H19N5O4S/c1-16-6-9-18(10-7-16)31-25(33)21(12-17-8-11-22-23(13-17)35-15-34-22)27-26(31)36-14-30-24(32)19-4-2-3-5-20(19)28-29-30/h2-13H,14-15H2,1H3/b21-12+
• InChIKey: GWUNJQGTRNUZHU-CIAFOILYSA-N
• XLogP: 3.96
• TPSA: 98.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2637041) is 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCn2nnc3ccccc3c2=O)cc1.

What is the InChIKey of 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

The InChIKey is GWUNJQGTRNUZHU-CIAFOILYSA-N. The full InChI is InChI=1S/C26H19N5O4S/c1-16-6-9-18(10-7-16)31-25(33)21(12-17-8-11-22-23(13-17)35-15-34-22)27-26(31)36-14-30-24(32)19-4-2-3-5-20(19)28-29-30/h2-13H,14-15H2,1H3/b21-12+.

What are the key properties of 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?

3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 497.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-methylphenyl)-5-oxoimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2637041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).