2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

C23H20ClF3N4O5S — CID 11621006

About 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11621006) has the molecular formula C23H20ClF3N4O5S and a molecular weight of 556.95 g/mol. Its IUPAC name is 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
• PubChem CID: 11621006
• Molecular Formula: C23H20ClF3N4O5S
• Molecular Weight: 556.95 g/mol
• Exact Mass: 556.08
• IUPAC Name: 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(NC(=O)OCC(O)CO)c1
• InChI: InChI=1S/C23H20ClF3N4O5S/c1-22(2)19(34)30(13-4-3-12(9-28)16(7-13)23(25,26)27)21(37)31(22)14-5-6-17(24)18(8-14)29-20(35)36-11-15(33)10-32/h3-8,15,32-33H,10-11H2,1-2H3,(H,29,35)
• InChIKey: DWSJWHLZOKLLGR-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.95
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The IUPAC name of 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (CID 11621006) is 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

What is the SMILES notation for 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The canonical SMILES for 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(NC(=O)OCC(O)CO)c1.

What is the InChIKey of 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

The InChIKey is DWSJWHLZOKLLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5S/c1-22(2)19(34)30(13-4-3-12(9-28)16(7-13)23(25,26)27)21(37)31(22)14-5-6-17(24)18(8-14)29-20(35)36-11-15(33)10-32/h3-8,15,32-33H,10-11H2,1-2H3,(H,29,35).

What are the key properties of 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?

2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate has a molecular weight of 556.95 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 11621006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).