(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H13F2NO3S2 — CID 16554412

IUPAC(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(OC)c2OC(F)F)SC1=S
InChIInChI=1S/C14H13F2NO3S2/c1-3-17-12(18)10(22-14(17)21)7-8-5-4-6-9(19-2)11(8)20-13(15)16/h4-7,13H,3H2,1-2H3/b10-7+
InChIKeyOQINFOXSMSGMCJ-JXMROGBWSA-N
MW345.39 g/mol
LogP3.52
Rot. Bonds5

About (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 16554412) has the molecular formula C14H13F2NO3S2 and a molecular weight of 345.39 g/mol. Its IUPAC name is (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID16554412
Molecular FormulaC14H13F2NO3S2
Molecular Weight345.39 g/mol
Exact Mass345.03
IUPAC Name(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccc(OC)c2OC(F)F)SC1=S
InChIInChI=1S/C14H13F2NO3S2/c1-3-17-12(18)10(22-14(17)21)7-8-5-4-6-9(19-2)11(8)20-13(15)16/h4-7,13H,3H2,1-2H3/b10-7+
InChIKeyOQINFOXSMSGMCJ-JXMROGBWSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7912369
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
(5E)-5-[[2-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226633
(5E)-3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291331
3-ethyl-5-[[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917010
(5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51663720
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
5-[[2-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906746
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
(5Z)-3-benzyl-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347351
(5E)-3-ethyl-2-sulfanylidene-5-[[2-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 24542347
3-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 9153059

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 16554412) is (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccc(OC)c2OC(F)F)SC1=S.
What is the InChIKey of (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OQINFOXSMSGMCJ-JXMROGBWSA-N. The full InChI is InChI=1S/C14H13F2NO3S2/c1-3-17-12(18)10(22-14(17)21)7-8-5-4-6-9(19-2)11(8)20-13(15)16/h4-7,13H,3H2,1-2H3/b10-7+.
What are the key properties of (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 345.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 16554412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).