N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H21BrN4O3S — CID 98144637

About N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 98144637) has the molecular formula C25H21BrN4O3S and a molecular weight of 537.44 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 98144637
• Molecular Formula: C25H21BrN4O3S
• Molecular Weight: 537.44 g/mol
• Exact Mass: 536.05
• IUPAC Name: N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
• InChI: InChI=1S/C25H21BrN4O3S/c1-16-7-10-19(11-8-16)30-24(32)20-5-3-4-6-21(20)28-25(30)34-15-23(31)29-27-14-17-13-18(26)9-12-22(17)33-2/h3-14H,15H2,1-2H3,(H,29,31)/b27-14+
• InChIKey: WXYNBICUYIAFOJ-MZJWZYIUSA-N
• XLogP: 4.71
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 98144637) is N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(Br)cc1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1.

What is the InChIKey of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is WXYNBICUYIAFOJ-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H21BrN4O3S/c1-16-7-10-19(11-8-16)30-24(32)20-5-3-4-6-21(20)28-25(30)34-15-23(31)29-27-14-17-13-18(26)9-12-22(17)33-2/h3-14H,15H2,1-2H3,(H,29,31)/b27-14+.

What are the key properties of N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 537.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 98144637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).