(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H22N2O4S — CID 108622324

About (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622324) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108622324
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2cccs2)c1
• InChI: InChI=1S/C25H22N2O4S/c1-15-5-3-6-17(13-15)27-22(20-7-4-12-32-20)21(24(29)25(27)30)23(28)16-8-9-19-18(14-16)26(2)10-11-31-19/h3-9,12-14,22,28H,10-11H2,1-2H3/b23-21-
• InChIKey: HBHMKJHJQKFLRC-LNVKXUELSA-N
• XLogP: 4.51
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622324) is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2cccs2)c1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is HBHMKJHJQKFLRC-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-15-5-3-6-17(13-15)27-22(20-7-4-12-32-20)21(24(29)25(27)30)23(28)16-8-9-19-18(14-16)26(2)10-11-31-19/h3-9,12-14,22,28H,10-11H2,1-2H3/b23-21-.

What are the key properties of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 446.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).