About [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate
[(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate (PubChem CID 118360112) has the molecular formula C34H30N2O5S
and a molecular weight of 578.69 g/mol. Its IUPAC name is [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate.
Molecular Properties
| Compound Name | [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate |
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| PubChem CID | 118360112 |
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| Molecular Formula | C34H30N2O5S |
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| Molecular Weight | 578.69 g/mol |
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| Exact Mass | 578.19 |
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| IUPAC Name | [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate |
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| SMILES | CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1ccccc1C |
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| InChI | InChI=1S/C34H30N2O5S/c1-23-5-3-4-6-31(23)32(35-41-24(2)37)34(39)27-11-17-30(18-12-27)42-29-15-9-26(10-16-29)33(38)25-7-13-28(14-8-25)36-19-21-40-22-20-36/h3-18H,19-22H2,1-2H3/b35-32- |
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| InChIKey | AOJFGSBAVMMAII-JCUPVDEDSA-N |
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| XLogP | 6.36 |
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| TPSA | 85.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 578.69 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The IUPAC name of [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate (CID 118360112) is [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate.
What is the SMILES notation for [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The canonical SMILES for [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate is CC(=O)O/N=C(\C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1)c1ccccc1C.
What is the InChIKey of [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?
The InChIKey is AOJFGSBAVMMAII-JCUPVDEDSA-N. The full InChI is InChI=1S/C34H30N2O5S/c1-23-5-3-4-6-31(23)32(35-41-24(2)37)34(39)27-11-17-30(18-12-27)42-29-15-9-26(10-16-29)33(38)25-7-13-28(14-8-25)36-19-21-40-22-20-36/h3-18H,19-22H2,1-2H3/b35-32-.
What are the key properties of [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate?
[(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate has a molecular weight of 578.69 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(2-methylphenyl)-2-[4-[4-(4-morpholin-4-ylbenzoyl)phenyl]sulfanylphenyl]-2-oxoethylidene]amino] acetate is sourced from PubChem (CID 118360112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).