About [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate
[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 76562832) has the molecular formula C39H31ClN2O4S
and a molecular weight of 659.21 g/mol. Its IUPAC name is [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate.
Molecular Properties
| Compound Name | [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate |
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| PubChem CID | 76562832 |
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| Molecular Formula | C39H31ClN2O4S |
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| Molecular Weight | 659.21 g/mol |
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| Exact Mass | 658.17 |
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| IUPAC Name | [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate |
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| SMILES | CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21 |
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| InChI | InChI=1S/C39H31ClN2O4S/c1-3-42-35-19-13-27(37(43)31-12-8-7-9-25(31)2)23-32(35)33-24-28(14-20-36(33)42)38(44)34(21-22-47-30-17-15-29(40)16-18-30)41-46-39(45)26-10-5-4-6-11-26/h4-20,23-24H,3,21-22H2,1-2H3 |
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| InChIKey | YSKDZOCEKPXEIB-UHFFFAOYSA-N |
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| XLogP | 9.59 |
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| TPSA | 77.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 659.21 |
| LogP ≤ 5 | 9.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?
The IUPAC name of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate (CID 76562832) is [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate.
What is the SMILES notation for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?
The canonical SMILES for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate is CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.
What is the InChIKey of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?
The InChIKey is YSKDZOCEKPXEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClN2O4S/c1-3-42-35-19-13-27(37(43)31-12-8-7-9-25(31)2)23-32(35)33-24-28(14-20-36(33)42)38(44)34(21-22-47-30-17-15-29(40)16-18-30)41-46-39(45)26-10-5-4-6-11-26/h4-20,23-24H,3,21-22H2,1-2H3.
What are the key properties of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate?
[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 659.21 g/mol, XLogP of 9.59, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 76562832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).