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

C19H14F3NOS2 — CID 126355790

IUPAC(5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3cccc(C(F)(F)F)c3)SC2=S)cc1C
InChIInChI=1S/C19H14F3NOS2/c1-11-6-7-15(8-12(11)2)23-17(24)16(26-18(23)25)10-13-4-3-5-14(9-13)19(20,21)22/h3-10H,1-2H3/b16-10+
InChIKeyWTVDTQXBHOVEJU-MHWRWJLKSA-N
MW393.46 g/mol
LogP5.73
Rot. Bonds2

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

(5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126355790) has the molecular formula C19H14F3NOS2 and a molecular weight of 393.46 g/mol. Its IUPAC name is (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID126355790
Molecular FormulaC19H14F3NOS2
Molecular Weight393.46 g/mol
Exact Mass393.05
IUPAC Name(5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3cccc(C(F)(F)F)c3)SC2=S)cc1C
InChIInChI=1S/C19H14F3NOS2/c1-11-6-7-15(8-12(11)2)23-17(24)16(26-18(23)25)10-13-4-3-5-14(9-13)19(20,21)22/h3-10H,1-2H3/b16-10+
InChIKeyWTVDTQXBHOVEJU-MHWRWJLKSA-N
XLogP5.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
N-(3,4-dimethylphenyl)-2-[3-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126256567
(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-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2203870
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1388032
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354707
(5E)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2290352
2-[3-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862357
(5Z)-3-(3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2261975
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126355790) is (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3cccc(C(F)(F)F)c3)SC2=S)cc1C.
What is the InChIKey of (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is WTVDTQXBHOVEJU-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H14F3NOS2/c1-11-6-7-15(8-12(11)2)23-17(24)16(26-18(23)25)10-13-4-3-5-14(9-13)19(20,21)22/h3-10H,1-2H3/b16-10+.
What are the key properties of (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 393.46 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,4-dimethylphenyl)-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126355790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).