(5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C29H17F5N2O3S — CID 126342809

About (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126342809) has the molecular formula C29H17F5N2O3S and a molecular weight of 568.52 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126342809
• Molecular Formula: C29H17F5N2O3S
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.09
• IUPAC Name: (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C29H17F5N2O3S/c1-38-20-14-16(12-13-19(20)39-27-25(33)23(31)22(30)24(32)26(27)34)15-21-28(37)36(18-10-6-3-7-11-18)29(40-21)35-17-8-4-2-5-9-17/h2-15H,1H3/b21-15-,35-29-
• InChIKey: UYFPMZTVOIOSCN-DEKDQGNPSA-N
• XLogP: 7.99
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126342809) is (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is UYFPMZTVOIOSCN-DEKDQGNPSA-N. The full InChI is InChI=1S/C29H17F5N2O3S/c1-38-20-14-16(12-13-19(20)39-27-25(33)23(31)22(30)24(32)26(27)34)15-21-28(37)36(18-10-6-3-7-11-18)29(40-21)35-17-8-4-2-5-9-17/h2-15H,1H3/b21-15-,35-29-.

What are the key properties of (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 568.52 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126342809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).