About 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 139230120) has the molecular formula C22H18ClN5OS2
and a molecular weight of 468.01 g/mol. Its IUPAC name is 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone.
Molecular Properties
| Compound Name | 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone |
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| PubChem CID | 139230120 |
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| Molecular Formula | C22H18ClN5OS2 |
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| Molecular Weight | 468.01 g/mol |
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| Exact Mass | 467.06 |
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| IUPAC Name | 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone |
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| SMILES | CC(=O)c1sc(/N=c2\sc(/N=N/c3ccc(Cl)cc3)c(C)n2-c2ccccc2)nc1C |
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| InChI | InChI=1S/C22H18ClN5OS2/c1-13-19(15(3)29)30-21(24-13)25-22-28(18-7-5-4-6-8-18)14(2)20(31-22)27-26-17-11-9-16(23)10-12-17/h4-12H,1-3H3/b25-22-,27-26+ |
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| InChIKey | MMSCZRXNGIMZPR-WYPLPRCISA-N |
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| XLogP | 7.12 |
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| TPSA | 71.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.01 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 139230120) is 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(/N=c2\sc(/N=N/c3ccc(Cl)cc3)c(C)n2-c2ccccc2)nc1C.
What is the InChIKey of 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is MMSCZRXNGIMZPR-WYPLPRCISA-N. The full InChI is InChI=1S/C22H18ClN5OS2/c1-13-19(15(3)29)30-21(24-13)25-22-28(18-7-5-4-6-8-18)14(2)20(31-22)27-26-17-11-9-16(23)10-12-17/h4-12H,1-3H3/b25-22-,27-26+.
What are the key properties of 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 468.01 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-[5-[(4-chlorophenyl)diazenyl]-4-methyl-3-phenyl-1,3-thiazol-2-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 139230120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).