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

C28H22BrN3O6S — CID 126385321

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

(5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126385321) has the molecular formula C28H22BrN3O6S and a molecular weight of 608.47 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126385321
• Molecular Formula: C28H22BrN3O6S
• Molecular Weight: 608.47 g/mol
• Exact Mass: 607.04
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]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(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C28H22BrN3O6S/c29-23-13-19(7-10-24(23)38-17-18-5-8-22(9-6-18)32(36)37)14-25-27(34)31(28(35)39-25)16-26(33)30-12-11-20-3-1-2-4-21(20)15-30/h1-10,13-14H,11-12,15-17H2/b25-14-
• InChIKey: AAUZJJSSFRCKDT-QFEZKATASA-N
• XLogP: 5.56
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.47
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126385321) is (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]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-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]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(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O)N1CCc2ccccc2C1.

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

The InChIKey is AAUZJJSSFRCKDT-QFEZKATASA-N. The full InChI is InChI=1S/C28H22BrN3O6S/c29-23-13-19(7-10-24(23)38-17-18-5-8-22(9-6-18)32(36)37)14-25-27(34)31(28(35)39-25)16-26(33)30-12-11-20-3-1-2-4-21(20)15-30/h1-10,13-14H,11-12,15-17H2/b25-14-.

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

(5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 608.47 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126385321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).