(5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

C26H26Cl3N3O3S — CID 98176863

About (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 98176863) has the molecular formula C26H26Cl3N3O3S and a molecular weight of 566.94 g/mol. Its IUPAC name is (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 98176863
• Molecular Formula: C26H26Cl3N3O3S
• Molecular Weight: 566.94 g/mol
• Exact Mass: 565.08
• IUPAC Name: (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCOc1ccccc1/C=C1/SC(=O)N([C@H](N2CCN(c3ccc(C)cc3)CC2)C(Cl)(Cl)Cl)C1=O
• InChI: InChI=1S/C26H26Cl3N3O3S/c1-3-16-35-21-7-5-4-6-19(21)17-22-23(33)32(25(34)36-22)24(26(27,28)29)31-14-12-30(13-15-31)20-10-8-18(2)9-11-20/h3-11,17,24H,1,12-16H2,2H3/b22-17+/t24-/m0/s1
• InChIKey: QEWFAIIORWJRKC-INOOMSPWSA-N
• XLogP: 6.11
• TPSA: 53.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.94
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 98176863) is (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is C=CCOc1ccccc1/C=C1/SC(=O)N([C@H](N2CCN(c3ccc(C)cc3)CC2)C(Cl)(Cl)Cl)C1=O.

What is the InChIKey of (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is QEWFAIIORWJRKC-INOOMSPWSA-N. The full InChI is InChI=1S/C26H26Cl3N3O3S/c1-3-16-35-21-7-5-4-6-19(21)17-22-23(33)32(25(34)36-22)24(26(27,28)29)31-14-12-30(13-15-31)20-10-8-18(2)9-11-20/h3-11,17,24H,1,12-16H2,2H3/b22-17+/t24-/m0/s1.

What are the key properties of (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 566.94 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2-prop-2-enoxyphenyl)methylidene]-3-[(1S)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 98176863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).