(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

C25H17Cl2F3N2O3S — CID 135844303

About (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135844303) has the molecular formula C25H17Cl2F3N2O3S and a molecular weight of 553.39 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 135844303
• Molecular Formula: C25H17Cl2F3N2O3S
• Molecular Weight: 553.39 g/mol
• Exact Mass: 552.03
• IUPAC Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C(F)(F)F)NC2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H17Cl2F3N2O3S/c1-34-21-10-14(6-9-20(21)35-13-15-4-2-3-5-18(15)27)11-22-23(33)32-24(36-22)31-19-8-7-16(26)12-17(19)25(28,29)30/h2-12H,13H2,1H3,(H,31,32,33)/b22-11-
• InChIKey: PNEJHFZHSIRYDS-JJFYIABZSA-N
• XLogP: 7.49
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135844303) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3C(F)(F)F)NC2=O)ccc1OCc1ccccc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is PNEJHFZHSIRYDS-JJFYIABZSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O3S/c1-34-21-10-14(6-9-20(21)35-13-15-4-2-3-5-18(15)27)11-22-23(33)32-24(36-22)31-19-8-7-16(26)12-17(19)25(28,29)30/h2-12H,13H2,1H3,(H,31,32,33)/b22-11-.

What are the key properties of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 553.39 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-chloro-2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).