About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate (PubChem CID 131973127) has the molecular formula C39H33ClN2O3S
and a molecular weight of 645.22 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate.
Molecular Properties
| Compound Name | [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate |
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| PubChem CID | 131973127 |
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| Molecular Formula | C39H33ClN2O3S |
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| Molecular Weight | 645.22 g/mol |
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| Exact Mass | 644.19 |
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| IUPAC Name | [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate |
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| SMILES | CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCCSc3ccc(Cl)cc3)=N/OC(=O)c3ccccc3)ccc21 |
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| InChI | InChI=1S/C39H33ClN2O3S/c1-3-42-36-21-15-28(24-33(36)34-25-29(16-22-37(34)42)38(43)32-13-8-7-10-26(32)2)35(41-45-39(44)27-11-5-4-6-12-27)14-9-23-46-31-19-17-30(40)18-20-31/h4-8,10-13,15-22,24-25H,3,9,14,23H2,1-2H3/b41-35+ |
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| InChIKey | HXOSKPLRGUXVKK-IFEQKJQJSA-N |
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| XLogP | 10.14 |
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| TPSA | 60.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 645.22 |
| LogP ≤ 5 | 10.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate?
The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate (CID 131973127) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate.
What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate?
The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(CCCSc3ccc(Cl)cc3)=N/OC(=O)c3ccccc3)ccc21.
What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate?
The InChIKey is HXOSKPLRGUXVKK-IFEQKJQJSA-N. The full InChI is InChI=1S/C39H33ClN2O3S/c1-3-42-36-21-15-28(24-33(36)34-25-29(16-22-37(34)42)38(43)32-13-8-7-10-26(32)2)35(41-45-39(44)27-11-5-4-6-12-27)14-9-23-46-31-19-17-30(40)18-20-31/h4-8,10-13,15-22,24-25H,3,9,14,23H2,1-2H3/b41-35+.
What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate?
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate has a molecular weight of 645.22 g/mol, XLogP of 10.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]butylidene]amino] benzoate is sourced from PubChem (CID 131973127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).