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

C27H21F3N4O2S2 — CID 19546390

IUPAC2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C27H21F3N4O2S2/c1-15-5-4-6-19(9-15)34-25(35)21(32-26(34)37)12-17-7-8-22(36-3)18(11-17)14-38-24-20(13-31)16(2)10-23(33-24)27(28,29)30/h4-12H,14H2,1-3H3,(H,32,37)/b21-12+
InChIKeyDNZXVDMEGDWYAO-CIAFOILYSA-N
MW554.62 g/mol
LogP6.15
Rot. Bonds6

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

2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 19546390) has the molecular formula C27H21F3N4O2S2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID19546390
Molecular FormulaC27H21F3N4O2S2
Molecular Weight554.62 g/mol
Exact Mass554.11
IUPAC Name2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C27H21F3N4O2S2/c1-15-5-4-6-19(9-15)34-25(35)21(32-26(34)37)12-17-7-8-22(36-3)18(11-17)14-38-24-20(13-31)16(2)10-23(33-24)27(28,29)30/h4-12H,14H2,1-3H3,(H,32,37)/b21-12+
InChIKeyDNZXVDMEGDWYAO-CIAFOILYSA-N
XLogP6.15
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 56.15
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'}

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Related Compounds

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-(3-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19570968
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
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
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
(E)-2-cyano-3-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]prop-2-enamide
CID 51138287
2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19550971
2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19571178
(5E)-5-[[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546381
(5E)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546445
(5Z)-3-(4-fluorophenyl)-5-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19581052
(5E)-5-[[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546504

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 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) is 2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(/C=C2/NC(=S)N(c3cccc(C)c3)C2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N.
What is the InChIKey of 2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DNZXVDMEGDWYAO-CIAFOILYSA-N. The full InChI is InChI=1S/C27H21F3N4O2S2/c1-15-5-4-6-19(9-15)34-25(35)21(32-26(34)37)12-17-7-8-22(36-3)18(11-17)14-38-24-20(13-31)16(2)10-23(33-24)27(28,29)30/h4-12H,14H2,1-3H3,(H,32,37)/b21-12+.
What are the key properties of 2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 554.62 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-5-[(E)-[1-(3-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19546390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).