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

C19H13F3N2O2S2 — CID 162610711

IUPAC4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
SMILESNC(=O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H13F3N2O2S2/c20-19(21,22)14-3-1-2-12(8-14)10-24-17(26)15(28-18(24)27)9-11-4-6-13(7-5-11)16(23)25/h1-9H,10H2,(H2,23,25)/b15-9-
InChIKeyLQDMHRDKUOBBQI-DHDCSXOGSA-N
MW422.45 g/mol
LogP4.21
Rot. Bonds4

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

4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide (PubChem CID 162610711) has the molecular formula C19H13F3N2O2S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
PubChem CID162610711
Molecular FormulaC19H13F3N2O2S2
Molecular Weight422.45 g/mol
Exact Mass422.04
IUPAC Name4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide
SMILESNC(=O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C19H13F3N2O2S2/c20-19(21,22)14-3-1-2-12(8-14)10-24-17(26)15(28-18(24)27)9-11-4-6-13(7-5-11)16(23)25/h1-9H,10H2,(H2,23,25)/b15-9-
InChIKeyLQDMHRDKUOBBQI-DHDCSXOGSA-N
XLogP4.21
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

4-[(Z)-[3-[[3-(1,1-difluoroethyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 174283042
(5Z)-5-[[4-(piperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 162610654
3-benzyl-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 1361730
4-[(Z)-[2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-N-ethyl-N-methylbenzamide
CID 42871365
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16629154
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 162610680
4-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16630258
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16630251
butyl 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4762447
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
3-(2-hydroxyethyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 71832942
4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16630261

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide?
The IUPAC name of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide (CID 162610711) is 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide.
What is the SMILES notation for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide?
The canonical SMILES for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide is NC(=O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide?
The InChIKey is LQDMHRDKUOBBQI-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H13F3N2O2S2/c20-19(21,22)14-3-1-2-12(8-14)10-24-17(26)15(28-18(24)27)9-11-4-6-13(7-5-11)16(23)25/h1-9H,10H2,(H2,23,25)/b15-9-.
What are the key properties of 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide?
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide has a molecular weight of 422.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzamide is sourced from PubChem (CID 162610711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).