butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate

C22H18F3NO3S2 — CID 4762447

IUPACbutyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCCCOC(=O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C22H18F3NO3S2/c1-2-3-11-29-20(28)15-9-7-14(8-10-15)12-18-19(27)26(21(30)31-18)17-6-4-5-16(13-17)22(23,24)25/h4-10,12-13H,2-3,11H2,1H3
InChIKeyDXEMQAUZGDOVTI-UHFFFAOYSA-N
MW465.52 g/mol
LogP6.07
Rot. Bonds6

About butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate

butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 4762447) has the molecular formula C22H18F3NO3S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID4762447
Molecular FormulaC22H18F3NO3S2
Molecular Weight465.52 g/mol
Exact Mass465.07
IUPAC Namebutyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESCCCCOC(=O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C22H18F3NO3S2/c1-2-3-11-29-20(28)15-9-7-14(8-10-15)12-18-19(27)26(21(30)31-18)17-6-4-5-16(13-17)22(23,24)25/h4-10,12-13H,2-3,11H2,1H3
InChIKeyDXEMQAUZGDOVTI-UHFFFAOYSA-N
XLogP6.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
(5E)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126334313
butyl 4-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713866
(5E)-5-[[4-(N-methylanilino)phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2290352
N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
CID 4762448
2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126264468
ethyl 4-[5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2929453
ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174558
2-[4-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126235196
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(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 butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 4762447) is butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate is CCCCOC(=O)c1ccc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is DXEMQAUZGDOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S2/c1-2-3-11-29-20(28)15-9-7-14(8-10-15)12-18-19(27)26(21(30)31-18)17-6-4-5-16(13-17)22(23,24)25/h4-10,12-13H,2-3,11H2,1H3.
What are the key properties of butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate?
butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 465.52 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 4762447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).