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

C34H29BrN2O5S — CID 126380646

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

(5Z)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126380646) has the molecular formula C34H29BrN2O5S and a molecular weight of 657.59 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)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-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126380646
• Molecular Formula: C34H29BrN2O5S
• Molecular Weight: 657.59 g/mol
• Exact Mass: 656.10
• IUPAC Name: (5Z)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(Br)cc1OCc1cccc2ccccc12
• InChI: InChI=1S/C34H29BrN2O5S/c1-2-41-29-16-26(28(35)18-30(29)42-21-25-12-7-11-23-9-5-6-13-27(23)25)17-31-33(39)37(34(40)43-31)20-32(38)36-15-14-22-8-3-4-10-24(22)19-36/h3-13,16-18H,2,14-15,19-21H2,1H3/b31-17-
• InChIKey: SYHCEOBICRNHHU-LJUMEUDFSA-N
• XLogP: 7.20
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.59
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)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-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126380646) is (5Z)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)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-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)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-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(Br)cc1OCc1cccc2ccccc12.

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

The InChIKey is SYHCEOBICRNHHU-LJUMEUDFSA-N. The full InChI is InChI=1S/C34H29BrN2O5S/c1-2-41-29-16-26(28(35)18-30(29)42-21-25-12-7-11-23-9-5-6-13-27(23)25)17-31-33(39)37(34(40)43-31)20-32(38)36-15-14-22-8-3-4-10-24(22)19-36/h3-13,16-18H,2,14-15,19-21H2,1H3/b31-17-.

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

(5Z)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 657.59 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126380646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).