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

C18H9F3NO3S2- — CID 2265552

IUPAC2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESO=C([O-])c1ccccc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)11-5-3-6-12(9-11)22-15(23)14(27-17(22)26)8-10-4-1-2-7-13(10)16(24)25/h1-9H,(H,24,25)/p-1/b14-8-
InChIKeyDVMVUFZRIJUMEG-ZSOIEALJSA-M
MW408.40 g/mol
LogP3.47
Rot. Bonds3

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

2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 2265552) has the molecular formula C18H9F3NO3S2- and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

Compound Name2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
PubChem CID2265552
Molecular FormulaC18H9F3NO3S2-
Molecular Weight408.40 g/mol
Exact Mass408.00
IUPAC Name2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
SMILESO=C([O-])c1ccccc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C18H10F3NO3S2/c19-18(20,21)11-5-3-6-12(9-11)22-15(23)14(27-17(22)26)8-10-4-1-2-7-13(10)16(24)25/h1-9H,(H,24,25)/p-1/b14-8-
InChIKeyDVMVUFZRIJUMEG-ZSOIEALJSA-M
XLogP3.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2132887
2-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3274581
2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87306590
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2046483
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096
5-(pyridin-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 4602122
(5E)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 5287018
5-(furan-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1356617
(5E)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 2288120
2-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1238533
(5Z)-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1205963
(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6527139

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The IUPAC name of 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 2265552) is 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate.
What is the SMILES notation for 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The canonical SMILES for 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate is O=C([O-])c1ccccc1/C=C1\SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate?
The InChIKey is DVMVUFZRIJUMEG-ZSOIEALJSA-M. The full InChI is InChI=1S/C18H10F3NO3S2/c19-18(20,21)11-5-3-6-12(9-11)22-15(23)14(27-17(22)26)8-10-4-1-2-7-13(10)16(24)25/h1-9H,(H,24,25)/p-1/b14-8-.
What are the key properties of 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate?
2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 408.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 2265552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).