methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate

C33H36Cl2F3N5O6S — CID 171774338

About methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate

methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate (PubChem CID 171774338) has the molecular formula C33H36Cl2F3N5O6S and a molecular weight of 758.65 g/mol. Its IUPAC name is methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate.

Molecular Properties

• Compound Name: methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate
• PubChem CID: 171774338
• Molecular Formula: C33H36Cl2F3N5O6S
• Molecular Weight: 758.65 g/mol
• Exact Mass: 757.17
• IUPAC Name: methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate
• SMILES: CCC(Cl)(OC(=O)C(C)N1CCN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2Cl)CC1)C(=O)OC
• InChI: InChI=1S/C33H36Cl2F3N5O6S/c1-6-32(35,29(46)47-5)49-27(44)20(2)41-13-11-40(12-14-41)15-16-48-26-10-9-23(18-25(26)34)43-30(50)42(28(45)31(43,3)4)22-8-7-21(19-39)24(17-22)33(36,37)38/h7-10,17-18,20H,6,11-16H2,1-5H3
• InChIKey: GIGWHHLKFFIQCR-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 115.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate?

The IUPAC name of methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate (CID 171774338) is methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate.

What is the SMILES notation for methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate?

The canonical SMILES for methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate is CCC(Cl)(OC(=O)C(C)N1CCN(CCOc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2Cl)CC1)C(=O)OC.

What is the InChIKey of methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate?

The InChIKey is GIGWHHLKFFIQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2F3N5O6S/c1-6-32(35,29(46)47-5)49-27(44)20(2)41-13-11-40(12-14-41)15-16-48-26-10-9-23(18-25(26)34)43-30(50)42(28(45)31(43,3)4)22-8-7-21(19-39)24(17-22)33(36,37)38/h7-10,17-18,20H,6,11-16H2,1-5H3.

What are the key properties of methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate?

methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate has a molecular weight of 758.65 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-2-[2-[4-[2-[2-chloro-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]propanoyloxy]butanoate is sourced from PubChem (CID 171774338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).