2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C20H14F3N3O2S3 — CID 3567864

IUPAC2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C=C2SC(=S)NC2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C20H14F3N3O2S3/c1-10-5-16(20(21,22)23)25-18(13(10)8-24)30-9-12-6-11(3-4-14(12)28-2)7-15-17(27)26-19(29)31-15/h3-7H,9H2,1-2H3,(H,26,27,29)
InChIKeyMGAVMNPXNNXYLC-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.07
Rot. Bonds5

About 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 3567864) has the molecular formula C20H14F3N3O2S3 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID3567864
Molecular FormulaC20H14F3N3O2S3
Molecular Weight481.55 g/mol
Exact Mass481.02
IUPAC Name2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C=C2SC(=S)NC2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C20H14F3N3O2S3/c1-10-5-16(20(21,22)23)25-18(13(10)8-24)30-9-12-6-11(3-4-14(12)28-2)7-15-17(27)26-19(29)31-15/h3-7H,9H2,1-2H3,(H,26,27,29)
InChIKeyMGAVMNPXNNXYLC-UHFFFAOYSA-N
XLogP5.07
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide
CID 51138287
2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19546390
2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19571178
2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19544467
2-[[2-methoxy-5-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19570968
2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19550971
2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19548417
methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441847
2-[[2-methoxy-5-[(E)-[1-(3-methoxypropyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19547297
4-[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
CID 86623142
6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
CID 6210583
(5E)-5-[[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201206

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 3567864) is 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(C=C2SC(=S)NC2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N.
What is the InChIKey of 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is MGAVMNPXNNXYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S3/c1-10-5-16(20(21,22)23)25-18(13(10)8-24)30-9-12-6-11(3-4-14(12)28-2)7-15-17(27)26-19(29)31-15/h3-7H,9H2,1-2H3,(H,26,27,29).
What are the key properties of 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 481.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3567864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).