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

C16H11F2N2O2S2+ — CID 4693108

IUPAC5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(OC(F)F)cc2)SC(=S)N1c1ccc[nH+]c1
InChIInChI=1S/C16H10F2N2O2S2/c17-15(18)22-12-5-3-10(4-6-12)8-13-14(21)20(16(23)24-13)11-2-1-7-19-9-11/h1-9,15H/p+1
InChIKeyJVRHUACPBBKQGJ-UHFFFAOYSA-O
MW365.41 g/mol
LogP3.51
Rot. Bonds4

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

5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4693108) has the molecular formula C16H11F2N2O2S2+ and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4693108
Molecular FormulaC16H11F2N2O2S2+
Molecular Weight365.41 g/mol
Exact Mass365.02
IUPAC Name5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(OC(F)F)cc2)SC(=S)N1c1ccc[nH+]c1
InChIInChI=1S/C16H10F2N2O2S2/c17-15(18)22-12-5-3-10(4-6-12)8-13-14(21)20(16(23)24-13)11-2-1-7-19-9-11/h1-9,15H/p+1
InChIKeyJVRHUACPBBKQGJ-UHFFFAOYSA-O
XLogP3.51
TPSA43.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.51
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

3-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2361389
(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688345
5-[[4-(difluoromethoxy)phenyl]methylidene]-3-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4557056
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334569
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345277
3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4206074
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
(5E)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1286803
(5Z)-3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390291
3-phenyl-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2787970

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4693108) is 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(OC(F)F)cc2)SC(=S)N1c1ccc[nH+]c1.
What is the InChIKey of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JVRHUACPBBKQGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H10F2N2O2S2/c17-15(18)22-12-5-3-10(4-6-12)8-13-14(21)20(16(23)24-13)11-2-1-7-19-9-11/h1-9,15H/p+1.
What are the key properties of 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 365.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethoxy)phenyl]methylidene]-3-pyridin-1-ium-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4693108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).