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

C32H24Cl2N2O4S — CID 126387181

About (5Z)-5-[[3,5-dichloro-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-[[3,5-dichloro-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 126387181) has the molecular formula C32H24Cl2N2O4S and a molecular weight of 603.53 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dichloro-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-[[3,5-dichloro-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: 126387181
• Molecular Formula: C32H24Cl2N2O4S
• Molecular Weight: 603.53 g/mol
• Exact Mass: 602.08
• IUPAC Name: (5Z)-5-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)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\c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C32H24Cl2N2O4S/c33-26-14-20(15-27(34)30(26)40-19-24-10-5-9-22-7-3-4-11-25(22)24)16-28-31(38)36(32(39)41-28)18-29(37)35-13-12-21-6-1-2-8-23(21)17-35/h1-11,14-16H,12-13,17-19H2/b28-16-
• InChIKey: VBSBVGPEWGTKNT-NTFVMDSBSA-N
• XLogP: 7.35
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-dichloro-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-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126387181) is (5Z)-5-[[3,5-dichloro-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-[[3,5-dichloro-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-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)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\c2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)C1=O)N1CCc2ccccc2C1.

What is the InChIKey of (5Z)-5-[[3,5-dichloro-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 VBSBVGPEWGTKNT-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H24Cl2N2O4S/c33-26-14-20(15-27(34)30(26)40-19-24-10-5-9-22-7-3-4-11-25(22)24)16-28-31(38)36(32(39)41-28)18-29(37)35-13-12-21-6-1-2-8-23(21)17-35/h1-11,14-16H,12-13,17-19H2/b28-16-.

What are the key properties of (5Z)-5-[[3,5-dichloro-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-[[3,5-dichloro-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 603.53 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-dichloro-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 126387181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).