3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H20FNO3S2 — CID 3990116

IUPAC3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(OCCCOc3ccccc3)cc2)SC(=S)N1c1ccccc1F
InChIInChI=1S/C25H20FNO3S2/c26-21-9-4-5-10-22(21)27-24(28)23(32-25(27)31)17-18-11-13-20(14-12-18)30-16-6-15-29-19-7-2-1-3-8-19/h1-5,7-14,17H,6,15-16H2
InChIKeyVMITXBAFZSGZNO-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.08
Rot. Bonds8

About 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3990116) has the molecular formula C25H20FNO3S2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3990116
Molecular FormulaC25H20FNO3S2
Molecular Weight465.57 g/mol
Exact Mass465.09
IUPAC Name3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(OCCCOc3ccccc3)cc2)SC(=S)N1c1ccccc1F
InChIInChI=1S/C25H20FNO3S2/c26-21-9-4-5-10-22(21)27-24(28)23(32-25(27)31)17-18-11-13-20(14-12-18)30-16-6-15-29-19-7-2-1-3-8-19/h1-5,7-14,17H,6,15-16H2
InChIKeyVMITXBAFZSGZNO-UHFFFAOYSA-N
XLogP6.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 2582816
3-(2-fluorophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1327356
3-(2-methylphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3773113
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
2-[4-[(Z)-[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126334974
5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4043050
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4149786
(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334994
3-(1,3-benzodioxol-5-yl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5043548
(5Z)-5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277855
5-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895376
5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917287

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3990116) is 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(OCCCOc3ccccc3)cc2)SC(=S)N1c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VMITXBAFZSGZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3S2/c26-21-9-4-5-10-22(21)27-24(28)23(32-25(27)31)17-18-11-13-20(14-12-18)30-16-6-15-29-19-7-2-1-3-8-19/h1-5,7-14,17H,6,15-16H2.
What are the key properties of 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[[4-(3-phenoxypropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3990116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).