(5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C25H18Cl3NO3S — CID 126060565

About (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126060565) has the molecular formula C25H18Cl3NO3S and a molecular weight of 518.85 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126060565
• Molecular Formula: C25H18Cl3NO3S
• Molecular Weight: 518.85 g/mol
• Exact Mass: 517.01
• IUPAC Name: (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(CN2C(=O)S/C(=C\c3cc(Cl)c(OCc4ccccc4Cl)c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C25H18Cl3NO3S/c1-15-6-8-16(9-7-15)13-29-24(30)22(33-25(29)31)12-17-10-20(27)23(21(28)11-17)32-14-18-4-2-3-5-19(18)26/h2-12H,13-14H2,1H3/b22-12-
• InChIKey: SCUBACBWGRBXMR-UUYOSTAYSA-N
• XLogP: 7.77
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.85
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126060565) is (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(CN2C(=O)S/C(=C\c3cc(Cl)c(OCc4ccccc4Cl)c(Cl)c3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SCUBACBWGRBXMR-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H18Cl3NO3S/c1-15-6-8-16(9-7-15)13-29-24(30)22(33-25(29)31)12-17-10-20(27)23(21(28)11-17)32-14-18-4-2-3-5-19(18)26/h2-12H,13-14H2,1H3/b22-12-.

What are the key properties of (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 518.85 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126060565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).