2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

C24H18BrN5O4S — CID 4508338

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 4508338) has the molecular formula C24H18BrN5O4S and a molecular weight of 552.41 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 4508338
• Molecular Formula: C24H18BrN5O4S
• Molecular Weight: 552.41 g/mol
• Exact Mass: 551.03
• IUPAC Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H18BrN5O4S/c1-15(16-5-4-6-19(13-16)30(33)34)27-28-22(31)14-35-24-26-21-8-3-2-7-20(21)23(32)29(24)18-11-9-17(25)10-12-18/h2-13H,14H2,1H3,(H,28,31)
• InChIKey: DLYIHYAANFVGEB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 119.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (CID 4508338) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?

The InChIKey is DLYIHYAANFVGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O4S/c1-15(16-5-4-6-19(13-16)30(33)34)27-28-22(31)14-35-24-26-21-8-3-2-7-20(21)23(32)29(24)18-11-9-17(25)10-12-18/h2-13H,14H2,1H3,(H,28,31).

What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 552.41 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 4508338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).