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 |
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| PubChem CID | 58289416 |
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| Molecular Formula | C39H32N4O7S |
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| Molecular Weight | 700.77 g/mol |
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| Exact Mass | 700.20 |
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| IUPAC Name | [1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate |
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| 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 |
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| 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? |
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| InChIKey | WFBCFBJHXOBDHM-HJTVWESQSA-N |
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| XLogP | 9.02 |
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| TPSA | 140.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| 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'} |
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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).