(5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H22F3N5O6S — CID 123838817

About (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123838817) has the molecular formula C25H22F3N5O6S and a molecular weight of 577.54 g/mol. Its IUPAC name is (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123838817
• Molecular Formula: C25H22F3N5O6S
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.12
• IUPAC Name: (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: [C-]#[N+]c1ccc(Oc2ccc(/C=C3\SC(=O)N(CCOCCOCCN=[N+]=[N-])C3=O)cc2OC)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H22F3N5O6S/c1-30-17-4-6-19(18(15-17)25(26,27)28)39-20-5-3-16(13-21(20)36-2)14-22-23(34)33(24(35)40-22)8-10-38-12-11-37-9-7-31-32-29/h3-6,13-15H,7-12H2,2H3/b22-14-
• InChIKey: MPMGJVOLHDIKLA-HMAPJEAMSA-N
• XLogP: 6.44
• TPSA: 127.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123838817) is (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is [C-]#[N+]c1ccc(Oc2ccc(/C=C3\SC(=O)N(CCOCCOCCN=[N+]=[N-])C3=O)cc2OC)c(C(F)(F)F)c1.

What is the InChIKey of (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MPMGJVOLHDIKLA-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H22F3N5O6S/c1-30-17-4-6-19(18(15-17)25(26,27)28)39-20-5-3-16(13-21(20)36-2)14-22-23(34)33(24(35)40-22)8-10-38-12-11-37-9-7-31-32-29/h3-6,13-15H,7-12H2,2H3/b22-14-.

What are the key properties of (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 577.54 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-5-[[4-[4-isocyano-2-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123838817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).