(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C19H14BrF3N2OS2 — CID 2203870

IUPAC(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br
InChIInChI=1S/C19H14BrF3N2OS2/c1-24(2)15-7-6-11(8-14(15)20)9-16-17(26)25(18(27)28-16)13-5-3-4-12(10-13)19(21,22)23/h3-10H,1-2H3/b16-9+
InChIKeyUQEZOVJKTGKDND-CXUHLZMHSA-N
MW487.37 g/mol
LogP5.94
Rot. Bonds3

About (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 2203870) has the molecular formula C19H14BrF3N2OS2 and a molecular weight of 487.37 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID2203870
Molecular FormulaC19H14BrF3N2OS2
Molecular Weight487.37 g/mol
Exact Mass485.97
IUPAC Name(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESCN(C)c1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br
InChIInChI=1S/C19H14BrF3N2OS2/c1-24(2)15-7-6-11(8-14(15)20)9-16-17(26)25(18(27)28-16)13-5-3-4-12(10-13)19(21,22)23/h3-10H,1-2H3/b16-9+
InChIKeyUQEZOVJKTGKDND-CXUHLZMHSA-N
XLogP5.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.37
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126334441
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(5E)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2290352
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707
(5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126355790
(5Z)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126356281
(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126357847
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096
(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126336457
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1388032

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 2203870) is (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is CN(C)c1ccc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1Br.
What is the InChIKey of (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is UQEZOVJKTGKDND-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H14BrF3N2OS2/c1-24(2)15-7-6-11(8-14(15)20)9-16-17(26)25(18(27)28-16)13-5-3-4-12(10-13)19(21,22)23/h3-10H,1-2H3/b16-9+.
What are the key properties of (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
(5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 487.37 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2203870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).