2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C33H25F3N4O2S2 — CID 19548417

IUPAC2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C33H25F3N4O2S2/c1-20(22-9-5-3-6-10-22)40-31(41)27(38-32(40)43)16-21-13-14-28(42-2)24(15-21)19-44-30-26(18-37)25(23-11-7-4-8-12-23)17-29(39-30)33(34,35)36/h3-17,20H,19H2,1-2H3,(H,38,43)/b27-16-
InChIKeyHKTCFFIYFPGPMZ-YUMHPJSZSA-N
MW630.72 g/mol
LogP7.76
Rot. Bonds8

About 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 19548417) has the molecular formula C33H25F3N4O2S2 and a molecular weight of 630.72 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID19548417
Molecular FormulaC33H25F3N4O2S2
Molecular Weight630.72 g/mol
Exact Mass630.14
IUPAC Name2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N
InChIInChI=1S/C33H25F3N4O2S2/c1-20(22-9-5-3-6-10-22)40-31(41)27(38-32(40)43)16-21-13-14-28(42-2)24(15-21)19-44-30-26(18-37)25(23-11-7-4-8-12-23)17-29(39-30)33(34,35)36/h3-17,20H,19H2,1-2H3,(H,38,43)/b27-16-
InChIKeyHKTCFFIYFPGPMZ-YUMHPJSZSA-N
XLogP7.76
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

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Related Compounds

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
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
(5Z)-5-[[4-methoxy-3-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606
2-[[2-methoxy-5-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19561194
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
2-[[2-methoxy-5-[(E)-3-oxo-3-(4-pyrrol-1-ylphenyl)prop-1-enyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19559031
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
(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548396
trans-(1S,2S)-N-[[3-[[3-cyano-4-phenyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129439495
(5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548485
(5Z)-5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548382
(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548519

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 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) is 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1CSc1nc(C(F)(F)F)cc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HKTCFFIYFPGPMZ-YUMHPJSZSA-N. The full InChI is InChI=1S/C33H25F3N4O2S2/c1-20(22-9-5-3-6-10-22)40-31(41)27(38-32(40)43)16-21-13-14-28(42-2)24(15-21)19-44-30-26(18-37)25(23-11-7-4-8-12-23)17-29(39-30)33(34,35)36/h3-17,20H,19H2,1-2H3,(H,38,43)/b27-16-.
What are the key properties of 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 630.72 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19548417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).