(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C25H18BrClN2O4S — CID 126387039

About (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126387039) has the molecular formula C25H18BrClN2O4S and a molecular weight of 557.85 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126387039
• Molecular Formula: C25H18BrClN2O4S
• Molecular Weight: 557.85 g/mol
• Exact Mass: 555.99
• IUPAC Name: (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C25H18BrClN2O4S/c26-19-7-5-16(11-20(19)27)21-8-6-18(33-21)12-22-24(31)29(25(32)34-22)14-23(30)28-10-9-15-3-1-2-4-17(15)13-28/h1-8,11-12H,9-10,13-14H2/b22-12-
• InChIKey: NCEVOUDSAVZXOG-UUYOSTAYSA-N
• XLogP: 5.98
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126387039) is (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O)N1CCc2ccccc2C1.

What is the InChIKey of (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is NCEVOUDSAVZXOG-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H18BrClN2O4S/c26-19-7-5-16(11-20(19)27)21-8-6-18(33-21)12-22-24(31)29(25(32)34-22)14-23(30)28-10-9-15-3-1-2-4-17(15)13-28/h1-8,11-12H,9-10,13-14H2/b22-12-.

What are the key properties of (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 557.85 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126387039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).