2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione

C29H25N3O3S — CID 4612042

About 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 4612042) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
• PubChem CID: 4612042
• Molecular Formula: C29H25N3O3S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.16
• IUPAC Name: 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C29H25N3O3S/c1-18(2)21-12-10-20(11-13-21)16-25-28(35)32(22-14-8-19(3)9-15-22)29(30-25)36-17-31-26(33)23-6-4-5-7-24(23)27(31)34/h4-16,18H,17H2,1-3H3
• InChIKey: NKJKMMQMDJGPCJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?

The IUPAC name of 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione (CID 4612042) is 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione is Cc1ccc(N2C(=O)C(=Cc3ccc(C(C)C)cc3)N=C2SCN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?

The InChIKey is NKJKMMQMDJGPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-18(2)21-12-10-20(11-13-21)16-25-28(35)32(22-14-8-19(3)9-15-22)29(30-25)36-17-31-26(33)23-6-4-5-7-24(23)27(31)34/h4-16,18H,17H2,1-3H3.

What are the key properties of 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione?

2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 495.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-methylphenyl)-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]imidazol-2-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 4612042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).