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

C24H18BrFN4O3S — CID 6878561

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

N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6878561) has the molecular formula C24H18BrFN4O3S and a molecular weight of 541.40 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 6878561
• Molecular Formula: C24H18BrFN4O3S
• Molecular Weight: 541.40 g/mol
• Exact Mass: 540.03
• IUPAC Name: N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3F)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C24H18BrFN4O3S/c1-33-18-9-7-17(8-10-18)30-23(32)19-4-2-3-5-21(19)28-24(30)34-14-22(31)29-27-13-15-12-16(25)6-11-20(15)26/h2-13H,14H2,1H3,(H,29,31)/b27-13+
• InChIKey: CRPRDRGRZPPGJY-UVHMKAGCSA-N
• XLogP: 4.54
• 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	541.40
LogP ≤ 5	4.54
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-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6878561) is N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)N/N=C/c3cc(Br)ccc3F)nc3ccccc3c2=O)cc1.

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

The InChIKey is CRPRDRGRZPPGJY-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H18BrFN4O3S/c1-33-18-9-7-17(8-10-18)30-23(32)19-4-2-3-5-21(19)28-24(30)34-14-22(31)29-27-13-15-12-16(25)6-11-20(15)26/h2-13H,14H2,1H3,(H,29,31)/b27-13+.

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

N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 541.40 g/mol, XLogP of 4.54, 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-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6878561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).