6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile

C27H22F2N4O2S2 — CID 6210583

About 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile

6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile (PubChem CID 6210583) has the molecular formula C27H22F2N4O2S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 6210583
• Molecular Formula: C27H22F2N4O2S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.12
• IUPAC Name: 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C2\NC(=S)N(c3ccccc3C)C2=O)cc1CSc1nc(C(F)F)cc(C)c1C#N
• InChI: InChI=1S/C27H22F2N4O2S2/c1-15-6-4-5-7-22(15)33-26(34)21(32-27(33)36)12-17-8-9-23(35-3)18(11-17)14-37-25-19(13-30)16(2)10-20(31-25)24(28)29/h4-12,24H,14H2,1-3H3,(H,32,36)/b21-12-
• InChIKey: YMFCKAOJNDDQTL-MTJSOVHGSA-N
• XLogP: 6.07
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 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) is 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile is COc1ccc(/C=C2\NC(=S)N(c3ccccc3C)C2=O)cc1CSc1nc(C(F)F)cc(C)c1C#N.

What is the InChIKey of 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

The InChIKey is YMFCKAOJNDDQTL-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H22F2N4O2S2/c1-15-6-4-5-7-22(15)33-26(34)21(32-27(33)36)12-17-8-9-23(35-3)18(11-17)14-37-25-19(13-30)16(2)10-20(31-25)24(28)29/h4-12,24H,14H2,1-3H3,(H,32,36)/b21-12-.

What are the key properties of 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile?

6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 536.63 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-2-[[2-methoxy-5-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 6210583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).