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

C16H8ClF3N2OS2 — CID 34552125

IUPAC(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccnc2)SC(=S)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H8ClF3N2OS2/c17-12-4-3-10(7-11(12)16(18,19)20)22-14(23)13(25-15(22)24)6-9-2-1-5-21-8-9/h1-8H/b13-6+
InChIKeyPQUVDUWKXKGPBM-AWNIVKPZSA-N
MW400.83 g/mol
LogP5.16
Rot. Bonds2

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

(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 34552125) 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-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID34552125
Molecular FormulaC16H8ClF3N2OS2
Molecular Weight400.83 g/mol
Exact Mass399.97
IUPAC Name(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccnc2)SC(=S)N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H8ClF3N2OS2/c17-12-4-3-10(7-11(12)16(18,19)20)22-14(23)13(25-15(22)24)6-9-2-1-5-21-8-9/h1-8H/b13-6+
InChIKeyPQUVDUWKXKGPBM-AWNIVKPZSA-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

(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042942
4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527898
3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762
(5Z)-5-[(3-chlorophenyl)methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
CID 18840721
3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515306
(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18170822
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2040756
2-[2-[(E)-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415836
(5Z)-3-pyridin-3-yl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 134032446
(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840724
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2261975
(5Z)-3-amino-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409494

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 34552125) is (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccnc2)SC(=S)N1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PQUVDUWKXKGPBM-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H8ClF3N2OS2/c17-12-4-3-10(7-11(12)16(18,19)20)22-14(23)13(25-15(22)24)6-9-2-1-5-21-8-9/h1-8H/b13-6+.
What are the key properties of (5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(pyridin-3-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-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 34552125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).