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

C16H8ClF3N2OS2 — CID 2042942

IUPAC(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H8ClF3N2OS2/c17-12-5-4-10(8-11(12)16(18,19)20)22-14(23)13(25-15(22)24)7-9-3-1-2-6-21-9/h1-8H/b13-7+
InChIKeyTZIVOGYHYMYKRI-NTUHNPAUSA-N
MW400.83 g/mol
LogP5.16
Rot. Bonds2

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

(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2042942) has the molecular formula C16H8ClF3N2OS2 and a molecular weight of 400.83 g/mol. Its IUPAC name is (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2042942
Molecular FormulaC16H8ClF3N2OS2
Molecular Weight400.83 g/mol
Exact Mass399.97
IUPAC Name(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H8ClF3N2OS2/c17-12-5-4-10(8-11(12)16(18,19)20)22-14(23)13(25-15(22)24)7-9-3-1-2-6-21-9/h1-8H/b13-7+
InChIKeyTZIVOGYHYMYKRI-NTUHNPAUSA-N
XLogP5.16
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.83
LogP ≤ 55.16
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

5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4602122
(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552125
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527898
2-[2-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415836
4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2312345
3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 6997309
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2040756
N-[4-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 7125952
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840724
(5E)-3-(2,4-dimethylphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064369
(5Z)-5-[(3-chlorophenyl)methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 18840721
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 18840765

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2042942) is (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TZIVOGYHYMYKRI-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H8ClF3N2OS2/c17-12-5-4-10(8-11(12)16(18,19)20)22-14(23)13(25-15(22)24)7-9-3-1-2-6-21-9/h1-8H/b13-7+.
What are the key properties of (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.83 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2042942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).