3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13F2NO2S2 — CID 91942690

IUPAC3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(Oc3ccccc3F)c(F)c2)SC1=S
InChIInChI=1S/C18H13F2NO2S2/c1-2-21-17(22)16(25-18(21)24)10-11-7-8-15(13(20)9-11)23-14-6-4-3-5-12(14)19/h3-10H,2H2,1H3
InChIKeyZCYQGCOXTBFUPY-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.98
Rot. Bonds4

About 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 91942690) has the molecular formula C18H13F2NO2S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID91942690
Molecular FormulaC18H13F2NO2S2
Molecular Weight377.44 g/mol
Exact Mass377.04
IUPAC Name3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(Oc3ccccc3F)c(F)c2)SC1=S
InChIInChI=1S/C18H13F2NO2S2/c1-2-21-17(22)16(25-18(21)24)10-11-7-8-15(13(20)9-11)23-14-6-4-3-5-12(14)19/h3-10H,2H2,1H3
InChIKeyZCYQGCOXTBFUPY-UHFFFAOYSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870875
(5E)-3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203822
3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3895030
5-[[3-ethoxy-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906717
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
(5E)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344505
(5Z)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126013716
(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871021
(5Z)-3-ethyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 15375095
(5Z)-5-[(3-fluoro-4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9030845
(5E)-3-ethyl-5-[[2-(2-fluorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18817260
(5Z)-5-[(3-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 47109141

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 91942690) is 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2ccc(Oc3ccccc3F)c(F)c2)SC1=S.
What is the InChIKey of 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZCYQGCOXTBFUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO2S2/c1-2-21-17(22)16(25-18(21)24)10-11-7-8-15(13(20)9-11)23-14-6-4-3-5-12(14)19/h3-10H,2H2,1H3.
What are the key properties of 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 377.44 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 91942690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).