(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C20H15Br2Cl2NO3S — CID 126073404

About (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126073404) has the molecular formula C20H15Br2Cl2NO3S and a molecular weight of 580.13 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126073404
• Molecular Formula: C20H15Br2Cl2NO3S
• Molecular Weight: 580.13 g/mol
• Exact Mass: 576.85
• IUPAC Name: (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O
• InChI: InChI=1S/C20H15Br2Cl2NO3S/c1-10(2)25-19(26)17(29-20(25)27)8-12-5-13(21)18(14(22)6-12)28-9-11-3-4-15(23)16(24)7-11/h3-8,10H,9H2,1-2H3/b17-8-
• InChIKey: IUYQQTFKKZYQMV-IUXPMGMMSA-N
• XLogP: 7.54
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.13
LogP ≤ 5	7.54
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-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126073404) is (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O.

What is the InChIKey of (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The InChIKey is IUYQQTFKKZYQMV-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H15Br2Cl2NO3S/c1-10(2)25-19(26)17(29-20(25)27)8-12-5-13(21)18(14(22)6-12)28-9-11-3-4-15(23)16(24)7-11/h3-8,10H,9H2,1-2H3/b17-8-.

What are the key properties of (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 580.13 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126073404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).