About 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid
5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid (PubChem CID 87416054) has the molecular formula C18H12Cl2N2O4S2
and a molecular weight of 455.34 g/mol. Its IUPAC name is 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid |
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| PubChem CID | 87416054 |
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| Molecular Formula | C18H12Cl2N2O4S2 |
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| Molecular Weight | 455.34 g/mol |
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| Exact Mass | 453.96 |
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| IUPAC Name | 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid |
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| SMILES | C/C(=N/NC(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O |
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| InChI | InChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(28-13)18(25)26)10-7-27-16(15(10)23)9-2-3-11(19)12(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)/b21-8- |
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| InChIKey | JYODIYJKYDDIDN-WNFQYIGGSA-N |
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| XLogP | 5.34 |
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| TPSA | 98.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 455.34 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid (CID 87416054) is 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid is C/C(=N/NC(=O)c1ccc(C(=O)O)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is JYODIYJKYDDIDN-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H12Cl2N2O4S2/c1-8(21-22-17(24)13-4-5-14(28-13)18(25)26)10-7-27-16(15(10)23)9-2-3-11(19)12(20)6-9/h2-7,23H,1H3,(H,22,24)(H,25,26)/b21-8-.
What are the key properties of 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid?
5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 455.34 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 87416054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).