5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H18FNO3S2 — CID 2940662

About 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2940662) has the molecular formula C23H18FNO3S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2940662
• Molecular Formula: C23H18FNO3S2
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.07
• IUPAC Name: 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(OCc2ccccc2F)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c1
• InChI: InChI=1S/C23H18FNO3S2/c1-15-8-9-20(28-14-16-5-2-3-7-19(16)24)17(11-15)12-21-22(26)25(23(29)30-21)13-18-6-4-10-27-18/h2-12H,13-14H2,1H3
• InChIKey: VDCMQHQVGGZKOM-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 42.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2940662) is 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCc2ccccc2F)c(C=C2SC(=S)N(Cc3ccco3)C2=O)c1.

What is the InChIKey of 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VDCMQHQVGGZKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S2/c1-15-8-9-20(28-14-16-5-2-3-7-19(16)24)17(11-15)12-21-22(26)25(23(29)30-21)13-18-6-4-10-27-18/h2-12H,13-14H2,1H3.

What are the key properties of 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2940662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).