2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide

C23H15BrClN5O4S — CID 4508794

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 4508794) has the molecular formula C23H15BrClN5O4S and a molecular weight of 572.83 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 4508794
• Molecular Formula: C23H15BrClN5O4S
• Molecular Weight: 572.83 g/mol
• Exact Mass: 570.97
• IUPAC Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)NN=Cc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C23H15BrClN5O4S/c24-15-5-7-16(8-6-15)29-22(32)18-3-1-2-4-20(18)27-23(29)35-13-21(31)28-26-12-14-11-17(30(33)34)9-10-19(14)25/h1-12H,13H2,(H,28,31)
• InChIKey: VPGTVIAZODZNIX-UHFFFAOYSA-N
• XLogP: 4.95
• 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	572.83
LogP ≤ 5	4.95
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-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide (CID 4508794) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)NN=Cc1cc([N+](=O)[O-])ccc1Cl.

What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide?

The InChIKey is VPGTVIAZODZNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClN5O4S/c24-15-5-7-16(8-6-15)29-22(32)18-3-1-2-4-20(18)27-23(29)35-13-21(31)28-26-12-14-11-17(30(33)34)9-10-19(14)25/h1-12H,13H2,(H,28,31).

What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide?

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 572.83 g/mol, XLogP of 4.95, 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-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4508794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).