(5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one

C28H23Cl2N3O2S — CID 91636003

About (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one

(5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one (PubChem CID 91636003) has the molecular formula C28H23Cl2N3O2S and a molecular weight of 536.48 g/mol. Its IUPAC name is (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
• PubChem CID: 91636003
• Molecular Formula: C28H23Cl2N3O2S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 535.09
• IUPAC Name: (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3Cl)N=C2SCC(=O)N2c3ccccc3CC2C)cc1
• InChI: InChI=1S/C28H23Cl2N3O2S/c1-17-10-12-21(13-11-17)33-27(35)23(15-20-7-5-8-22(29)26(20)30)31-28(33)36-16-25(34)32-18(2)14-19-6-3-4-9-24(19)32/h3-13,15,18H,14,16H2,1-2H3/b23-15+
• InChIKey: HTJYBAOXWMHXDQ-HZHRSRAPSA-N
• XLogP: 6.76
• TPSA: 52.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one?

The IUPAC name of (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one (CID 91636003) is (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one.

What is the SMILES notation for (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one?

The canonical SMILES for (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one is Cc1ccc(N2C(=O)/C(=C\c3cccc(Cl)c3Cl)N=C2SCC(=O)N2c3ccccc3CC2C)cc1.

What is the InChIKey of (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one?

The InChIKey is HTJYBAOXWMHXDQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H23Cl2N3O2S/c1-17-10-12-21(13-11-17)33-27(35)23(15-20-7-5-8-22(29)26(20)30)31-28(33)36-16-25(34)32-18(2)14-19-6-3-4-9-24(19)32/h3-13,15,18H,14,16H2,1-2H3/b23-15+.

What are the key properties of (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one?

(5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one has a molecular weight of 536.48 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2,3-dichlorophenyl)methylidene]-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)imidazol-4-one is sourced from PubChem (CID 91636003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).