N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H15Cl2N5O4S — CID 6879407

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6879407) has the molecular formula C23H15Cl2N5O4S and a molecular weight of 528.38 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 6879407
• Molecular Formula: C23H15Cl2N5O4S
• Molecular Weight: 528.38 g/mol
• Exact Mass: 527.02
• IUPAC Name: N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H15Cl2N5O4S/c24-15-6-8-16(9-7-15)29-22(32)17-3-1-2-4-19(17)27-23(29)35-13-21(31)28-26-12-14-5-10-18(25)20(11-14)30(33)34/h1-12H,13H2,(H,28,31)/b26-12+
• InChIKey: CBXWKLWLOSOGGY-RPPGKUMJSA-N
• XLogP: 4.84
• 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	528.38
LogP ≤ 5	4.84
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 N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6879407) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is CBXWKLWLOSOGGY-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H15Cl2N5O4S/c24-15-6-8-16(9-7-15)29-22(32)17-3-1-2-4-19(17)27-23(29)35-13-21(31)28-26-12-14-5-10-18(25)20(11-14)30(33)34/h1-12H,13H2,(H,28,31)/b26-12+.

What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 528.38 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6879407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).