About [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate
[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate (PubChem CID 76562822) has the molecular formula C34H29ClN2O4S
and a molecular weight of 597.14 g/mol. Its IUPAC name is [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate.
Molecular Properties
| Compound Name | [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate |
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| PubChem CID | 76562822 |
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| Molecular Formula | C34H29ClN2O4S |
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| Molecular Weight | 597.14 g/mol |
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| Exact Mass | 596.15 |
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| IUPAC Name | [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate |
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| SMILES | CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21 |
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| InChI | InChI=1S/C34H29ClN2O4S/c1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26/h5-16,19-20H,4,17-18H2,1-3H3 |
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| InChIKey | SHDTVGWZVWSJNL-UHFFFAOYSA-N |
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| XLogP | 8.29 |
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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 | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.14 |
| LogP ≤ 5 | 8.29 |
| 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] acetate?
The IUPAC name of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate (CID 76562822) is [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate.
What is the SMILES notation for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
The canonical SMILES for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOC(C)=O)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] acetate?
The InChIKey is SHDTVGWZVWSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O4S/c1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26/h5-16,19-20H,4,17-18H2,1-3H3.
What are the key properties of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate?
[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate has a molecular weight of 597.14 g/mol, XLogP of 8.29, 10 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] acetate is sourced from PubChem (CID 76562822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).