3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H12F2N2O3S2 — CID 17019730

IUPAC3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(F)F
InChIInChI=1S/C13H12F2N2O3S2/c1-2-19-10-5-8(3-4-9(10)20-12(14)15)6-16-17-11(18)7-22-13(17)21/h3-6,12H,2,7H2,1H3/b16-6+
InChIKeyHUPMRVWVLOAJRI-OMCISZLKSA-N
MW346.38 g/mol
LogP2.88
Rot. Bonds6

About 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17019730) has the molecular formula C13H12F2N2O3S2 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID17019730
Molecular FormulaC13H12F2N2O3S2
Molecular Weight346.38 g/mol
Exact Mass346.03
IUPAC Name3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(F)F
InChIInChI=1S/C13H12F2N2O3S2/c1-2-19-10-5-8(3-4-9(10)20-12(14)15)6-16-17-11(18)7-22-13(17)21/h3-6,12H,2,7H2,1H3/b16-6+
InChIKeyHUPMRVWVLOAJRI-OMCISZLKSA-N
XLogP2.88
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6902856
3-[(3-Phenylmethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276644
3-[(4-Methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 5341305
3-[(4-Hydroxy-3-methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 135411613
3-[(E)-[(2-Hydroxy-3-methoxyphenyl)methylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135476836
3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6902631
(Z)-2-((Z)-(4-Ethoxy-3-methoxybenzoylidine)hydrazono)thiazolidine-4-one (17)
CID 136161879
3-(1,3-Benzodioxol-5-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275262
3-[(4-Phenylmethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276645
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135519947
(e)-3-((2-Fluoro-4-methoxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 163320518
(e)-3-((4-Fluoro-3-methoxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 163320519

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17019730) is 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(F)F.
What is the InChIKey of 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HUPMRVWVLOAJRI-OMCISZLKSA-N. The full InChI is InChI=1S/C13H12F2N2O3S2/c1-2-19-10-5-8(3-4-9(10)20-12(14)15)6-16-17-11(18)7-22-13(17)21/h3-6,12H,2,7H2,1H3/b16-6+.
What are the key properties of 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 346.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17019730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).