(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H16Cl2FNO2S2 — CID 126355996

About (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126355996) has the molecular formula C27H16Cl2FNO2S2 and a molecular weight of 540.47 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126355996
• Molecular Formula: C27H16Cl2FNO2S2
• Molecular Weight: 540.47 g/mol
• Exact Mass: 539.00
• IUPAC Name: (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)SC(=S)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C27H16Cl2FNO2S2/c28-18-8-5-16(6-9-18)15-33-24-12-7-17-3-1-2-4-20(17)21(24)14-25-26(32)31(27(34)35-25)19-10-11-23(30)22(29)13-19/h1-14H,15H2/b25-14+
• InChIKey: RDANFWYKHOTGOK-AFUMVMLFSA-N
• XLogP: 8.27
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126355996) is (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)SC(=S)N1c1ccc(F)c(Cl)c1.

What is the InChIKey of (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RDANFWYKHOTGOK-AFUMVMLFSA-N. The full InChI is InChI=1S/C27H16Cl2FNO2S2/c28-18-8-5-16(6-9-18)15-33-24-12-7-17-3-1-2-4-20(17)21(24)14-25-26(32)31(27(34)35-25)19-10-11-23(30)22(29)13-19/h1-14H,15H2/b25-14+.

What are the key properties of (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 540.47 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126355996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).