About (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
(Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 13167999) has the molecular formula C24H27ClN2O6S
and a molecular weight of 507.01 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 13167999 |
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| Molecular Formula | C24H27ClN2O6S |
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| Molecular Weight | 507.01 g/mol |
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| Exact Mass | 506.13 |
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| IUPAC Name | (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CC(O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C20H23ClN2O2S.C4H4O4/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23;5-3(6)1-2-4(7)8/h3-8,13-14,24H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | CNSYNEAFSDDQQN-BTJKTKAUSA-N |
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| XLogP | 3.64 |
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| TPSA | 118.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.01 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 13167999) is (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is CC(O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CNSYNEAFSDDQQN-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H23ClN2O2S.C4H4O4/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23;5-3(6)1-2-4(7)8/h3-8,13-14,24H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone?
(Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 507.01 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 13167999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).