(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one

C18H13F3N2O3S3 — CID 162610684

IUPAC(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one
SMILESCS(=O)(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIInChI=1S/C18H13F3N2O3S3/c1-29(25,26)13-5-2-11(3-6-13)8-14-16(24)23(17(27)28-14)10-12-4-7-15(22-9-12)18(19,20)21/h2-9H,10H2,1H3/b14-8-
InChIKeyHQACFFLZOMRXFT-ZSOIEALJSA-N
MW458.51 g/mol
LogP3.91
Rot. Bonds4

About (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one

(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 162610684) has the molecular formula C18H13F3N2O3S3 and a molecular weight of 458.51 g/mol. Its IUPAC name is (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one
PubChem CID162610684
Molecular FormulaC18H13F3N2O3S3
Molecular Weight458.51 g/mol
Exact Mass458.00
IUPAC Name(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one
SMILESCS(=O)(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIInChI=1S/C18H13F3N2O3S3/c1-29(25,26)13-5-2-11(3-6-13)8-14-16(24)23(17(27)28-14)10-12-4-7-15(22-9-12)18(19,20)21/h2-9H,10H2,1H3/b14-8-
InChIKeyHQACFFLZOMRXFT-ZSOIEALJSA-N
XLogP3.91
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-[4-oxo-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 162610680
(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
CID 153239450
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
(5Z)-3-benzyl-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6376656
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
[4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2272196
3-benzyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4196119
(5E)-3-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2178293
3-[(4-methylphenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73372469
(5Z)-5-benzylidene-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666746

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one (CID 162610684) is (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one is CS(=O)(=O)c1ccc(/C=C2\SC(=S)N(Cc3ccc(C(F)(F)F)nc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is HQACFFLZOMRXFT-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H13F3N2O3S3/c1-29(25,26)13-5-2-11(3-6-13)8-14-16(24)23(17(27)28-14)10-12-4-7-15(22-9-12)18(19,20)21/h2-9H,10H2,1H3/b14-8-.
What are the key properties of (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one?
(5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 458.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylsulfonylphenyl)methylidene]-2-sulfanylidene-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 162610684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).