[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate

C39H32N4O7S — CID 58289416

About [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate

[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate (PubChem CID 58289416) has the molecular formula C39H32N4O7S and a molecular weight of 700.77 g/mol. Its IUPAC name is [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate
• PubChem CID: 58289416
• Molecular Formula: C39H32N4O7S
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.20
• IUPAC Name: [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate
• SMILES: CC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2)c2ccc(/C(C)=N/OC(C)=O)cc2)cc1
• InChI: InChI=1S/C39H32N4O7S/c1-25(40-49-27(3)44)29-5-13-33(14-6-29)42(34-15-7-30(8-16-34)26(2)41-50-28(4)45)35-17-9-31(10-18-35)39(46)32-11-21-37(22-12-32)51-38-23-19-36(20-24-38)43(47)48/h5-24H,1-4H3/b40-25+,41-26?
• InChIKey: WFBCFBJHXOBDHM-HJTVWESQSA-N
• XLogP: 9.02
• TPSA: 140.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate?

The IUPAC name of [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate (CID 58289416) is [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate.

What is the SMILES notation for [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate?

The canonical SMILES for [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate is CC(=O)ON=C(C)c1ccc(N(c2ccc(C(=O)c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2)c2ccc(/C(C)=N/OC(C)=O)cc2)cc1.

What is the InChIKey of [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate?

The InChIKey is WFBCFBJHXOBDHM-HJTVWESQSA-N. The full InChI is InChI=1S/C39H32N4O7S/c1-25(40-49-27(3)44)29-5-13-33(14-6-29)42(34-15-7-30(8-16-34)26(2)41-50-28(4)45)35-17-9-31(10-18-35)39(46)32-11-21-37(22-12-32)51-38-23-19-36(20-24-38)43(47)48/h5-24H,1-4H3/b40-25+,41-26?.

What are the key properties of [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate?

[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate has a molecular weight of 700.77 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 58289416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).