(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C30H23ClFNO4S — CID 6271561

About (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6271561) has the molecular formula C30H23ClFNO4S and a molecular weight of 548.04 g/mol. Its IUPAC name is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6271561
• Molecular Formula: C30H23ClFNO4S
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.10
• IUPAC Name: (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C30H23ClFNO4S/c1-2-36-27-15-19(13-14-26(27)37-18-21-9-5-8-20-7-3-4-10-22(20)21)16-28-29(34)33(30(35)38-28)17-23-24(31)11-6-12-25(23)32/h3-16H,2,17-18H2,1H3/b28-16-
• InChIKey: BULNJWGHENOKIF-NTFVMDSBSA-N
• XLogP: 7.85
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	7.85
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)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 6271561) is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCc1cccc2ccccc12.

What is the InChIKey of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is BULNJWGHENOKIF-NTFVMDSBSA-N. The full InChI is InChI=1S/C30H23ClFNO4S/c1-2-36-27-15-19(13-14-26(27)37-18-21-9-5-8-20-7-3-4-10-22(20)21)16-28-29(34)33(30(35)38-28)17-23-24(31)11-6-12-25(23)32/h3-16H,2,17-18H2,1H3/b28-16-.

What are the key properties of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 548.04 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6271561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).