N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H18BrClN4O4S — CID 136846300

About N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 136846300) has the molecular formula C24H18BrClN4O4S and a molecular weight of 573.86 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 136846300
• Molecular Formula: C24H18BrClN4O4S
• Molecular Weight: 573.86 g/mol
• Exact Mass: 571.99
• IUPAC Name: N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: COc1cc(/C=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc(Br)c1O
• InChI: InChI=1S/C24H18BrClN4O4S/c1-34-20-11-14(10-18(25)22(20)32)12-27-29-21(31)13-35-24-28-19-5-3-2-4-17(19)23(33)30(24)16-8-6-15(26)7-9-16/h2-12,32H,13H2,1H3,(H,29,31)/b27-12-
• InChIKey: OCEKJDSGFUNTEM-PPDIBHTLSA-N
• XLogP: 4.76
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.86
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 136846300) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cc(/C=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc(Br)c1O.

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

The InChIKey is OCEKJDSGFUNTEM-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H18BrClN4O4S/c1-34-20-11-14(10-18(25)22(20)32)12-27-29-21(31)13-35-24-28-19-5-3-2-4-17(19)23(33)30(24)16-8-6-15(26)7-9-16/h2-12,32H,13H2,1H3,(H,29,31)/b27-12-.

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

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 573.86 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 136846300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).