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

C19H12F4N2O3S2 — CID 4557056

IUPAC5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(OC(F)F)cc2)SC(=S)N1N=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H12F4N2O3S2/c20-17(21)27-13-5-1-11(2-6-13)9-15-16(26)25(19(29)30-15)24-10-12-3-7-14(8-4-12)28-18(22)23/h1-10,17-18H
InChIKeyKEAQVURFFPNHFJ-UHFFFAOYSA-N
MW456.44 g/mol
LogP5.12
Rot. Bonds7

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

5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4557056) has the molecular formula C19H12F4N2O3S2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4557056
Molecular FormulaC19H12F4N2O3S2
Molecular Weight456.44 g/mol
Exact Mass456.02
IUPAC Name5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(OC(F)F)cc2)SC(=S)N1N=Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H12F4N2O3S2/c20-17(21)27-13-5-1-11(2-6-13)9-15-16(26)25(19(29)30-15)24-10-12-3-7-14(8-4-12)28-18(22)23/h1-10,17-18H
InChIKeyKEAQVURFFPNHFJ-UHFFFAOYSA-N
XLogP5.12
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713490
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688345
3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19589267
3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51851921
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367
(5E)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137166323
5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3548118
5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4693108
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713095
3-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2361389

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4557056) is 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(OC(F)F)cc2)SC(=S)N1N=Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KEAQVURFFPNHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N2O3S2/c20-17(21)27-13-5-1-11(2-6-13)9-15-16(26)25(19(29)30-15)24-10-12-3-7-14(8-4-12)28-18(22)23/h1-10,17-18H.
What are the key properties of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4557056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).