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

C30H26IN3O7S — CID 126388779

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126388779) has the molecular formula C30H26IN3O7S and a molecular weight of 699.52 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126388779
• Molecular Formula: C30H26IN3O7S
• Molecular Weight: 699.52 g/mol
• Exact Mass: 699.05
• IUPAC Name: (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H26IN3O7S/c1-2-40-25-14-20(13-24(31)28(25)41-18-19-6-5-9-23(12-19)34(38)39)15-26-29(36)33(30(37)42-26)17-27(35)32-11-10-21-7-3-4-8-22(21)16-32/h3-9,12-15H,2,10-11,16-18H2,1H3/b26-15-
• InChIKey: CDOYYTIWRTYXQA-YSMPRRRNSA-N
• XLogP: 5.80
• TPSA: 119.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.52
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126388779) is (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is CDOYYTIWRTYXQA-YSMPRRRNSA-N. The full InChI is InChI=1S/C30H26IN3O7S/c1-2-40-25-14-20(13-24(31)28(25)41-18-19-6-5-9-23(12-19)34(38)39)15-26-29(36)33(30(37)42-26)17-27(35)32-11-10-21-7-3-4-8-22(21)16-32/h3-9,12-15H,2,10-11,16-18H2,1H3/b26-15-.

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

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 699.52 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126388779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).