5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C16H9F3N2OS2 — CID 4602122

IUPAC5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccccn2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9F3N2OS2/c17-16(18,19)10-4-3-6-12(8-10)21-14(22)13(24-15(21)23)9-11-5-1-2-7-20-11/h1-9H
InChIKeyZMJSCJNKSCQWHX-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.51
Rot. Bonds2

About 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 4602122) has the molecular formula C16H9F3N2OS2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID4602122
Molecular FormulaC16H9F3N2OS2
Molecular Weight366.39 g/mol
Exact Mass366.01
IUPAC Name5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccccn2)SC(=S)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9F3N2OS2/c17-16(18,19)10-4-3-6-12(8-10)21-14(22)13(24-15(21)23)9-11-5-1-2-7-20-11/h1-9H
InChIKeyZMJSCJNKSCQWHX-UHFFFAOYSA-N
XLogP4.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.51
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

(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042942
3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 6997309
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
5-(furan-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1356617
(5E)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2288120
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6527139
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126356281
(5E)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2290352
2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2265552
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2916712

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 4602122) is 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccn2)SC(=S)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is ZMJSCJNKSCQWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2OS2/c17-16(18,19)10-4-3-6-12(8-10)21-14(22)13(24-15(21)23)9-11-5-1-2-7-20-11/h1-9H.
What are the key properties of 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 366.39 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4602122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).