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

C12H10F2N2O3S2 — CID 19589224

IUPAC3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(F)F
InChIInChI=1S/C12H10F2N2O3S2/c1-18-9-4-7(2-3-8(9)19-11(13)14)5-15-16-10(17)6-21-12(16)20/h2-5,11H,6H2,1H3/b15-5+
InChIKeyPVHRESNYTZZMNJ-PJQLUOCWSA-N
MW332.35 g/mol
LogP2.49
Rot. Bonds5

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

3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19589224) has the molecular formula C12H10F2N2O3S2 and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID19589224
Molecular FormulaC12H10F2N2O3S2
Molecular Weight332.35 g/mol
Exact Mass332.01
IUPAC Name3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(F)F
InChIInChI=1S/C12H10F2N2O3S2/c1-18-9-4-7(2-3-8(9)19-11(13)14)5-15-16-10(17)6-21-12(16)20/h2-5,11H,6H2,1H3/b15-5+
InChIKeyPVHRESNYTZZMNJ-PJQLUOCWSA-N
XLogP2.49
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.49
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

2-[(3,4-Dimethoxybenzylidene)hydrazono] thiazolidin-4-one
CID 135454338
3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6902856
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
3-(1,3-Benzodioxol-5-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275262
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135519947
3-[(2-Methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275255
3-[(1E)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-azavinyl]-2-thioxo-1,3-thiazolidin-4-one
CID 135736469
(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-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19589224) is 3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(F)F.
What is the InChIKey of 3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PVHRESNYTZZMNJ-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H10F2N2O3S2/c1-18-9-4-7(2-3-8(9)19-11(13)14)5-15-16-10(17)6-21-12(16)20/h2-5,11H,6H2,1H3/b15-5+.
What are the key properties of 3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 332.35 g/mol, XLogP of 2.49, 5 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-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19589224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).