(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one

C26H20Cl3FN2O2S — CID 126091417

About (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126091417) has the molecular formula C26H20Cl3FN2O2S and a molecular weight of 549.88 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126091417
• Molecular Formula: C26H20Cl3FN2O2S
• Molecular Weight: 549.88 g/mol
• Exact Mass: 548.03
• IUPAC Name: (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C26H20Cl3FN2O2S/c1-2-11-32-25(33)23(35-26(32)31-19-9-7-18(27)8-10-19)14-16-12-20(28)24(21(29)13-16)34-15-17-5-3-4-6-22(17)30/h3-10,12-14H,2,11,15H2,1H3/b23-14-,31-26+
• InChIKey: NQPXHBQESYPSKA-HXQQERJRSA-N
• XLogP: 8.38
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.88
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one (CID 126091417) is (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)S/C1=N/c1ccc(Cl)cc1.

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

The InChIKey is NQPXHBQESYPSKA-HXQQERJRSA-N. The full InChI is InChI=1S/C26H20Cl3FN2O2S/c1-2-11-32-25(33)23(35-26(32)31-19-9-7-18(27)8-10-19)14-16-12-20(28)24(21(29)13-16)34-15-17-5-3-4-6-22(17)30/h3-10,12-14H,2,11,15H2,1H3/b23-14-,31-26+.

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

(5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 549.88 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)imino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126091417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).