About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone (PubChem CID 4121856) has the molecular formula C23H21ClN6OS2
and a molecular weight of 497.05 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone |
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| PubChem CID | 4121856 |
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| Molecular Formula | C23H21ClN6OS2 |
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| Molecular Weight | 497.05 g/mol |
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| Exact Mass | 496.09 |
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| IUPAC Name | 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone |
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| SMILES | O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)N1CCN(c2cccc(Cl)c2)CC1 |
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| InChI | InChI=1S/C23H21ClN6OS2/c24-15-4-3-5-17(12-15)29-8-10-30(11-9-29)20(31)13-16-14-33-23(25-16)28-21-18-6-1-2-7-19(18)26-22(32)27-21/h1-7,12,14H,8-11,13H2,(H2,25,26,27,28,32) |
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| InChIKey | XDYBPMMBQCHQNA-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 77.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.05 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone (CID 4121856) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(Nc2nc(=S)[nH]c3ccccc23)n1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?
The InChIKey is XDYBPMMBQCHQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6OS2/c24-15-4-3-5-17(12-15)29-8-10-30(11-9-29)20(31)13-16-14-33-23(25-16)28-21-18-6-1-2-7-19(18)26-22(32)27-21/h1-7,12,14H,8-11,13H2,(H2,25,26,27,28,32).
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone has a molecular weight of 497.05 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(2-sulfanylidene-1H-quinazolin-4-yl)amino]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 4121856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).