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

C23H20ClF3N4O4S — CID 11628058

IUPAC3-hydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(NC(=O)OCCCO)c1
InChIInChI=1S/C23H20ClF3N4O4S/c1-22(2)19(33)30(14-5-4-13(12-28)16(10-14)23(25,26)27)21(36)31(22)15-6-7-17(24)18(11-15)29-20(34)35-9-3-8-32/h4-7,10-11,32H,3,8-9H2,1-2H3,(H,29,34)
InChIKeyLYNZDOCTNXCJQB-UHFFFAOYSA-N
MW540.95 g/mol
LogP5.08
Rot. Bonds6

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

3-hydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11628058) has the molecular formula C23H20ClF3N4O4S and a molecular weight of 540.95 g/mol. Its IUPAC name is 3-hydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Name3-hydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
PubChem CID11628058
Molecular FormulaC23H20ClF3N4O4S
Molecular Weight540.95 g/mol
Exact Mass540.08
IUPAC Name3-hydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(NC(=O)OCCCO)c1
InChIInChI=1S/C23H20ClF3N4O4S/c1-22(2)19(33)30(14-5-4-13(12-28)16(10-14)23(25,26)27)21(36)31(22)15-6-7-17(24)18(11-15)29-20(34)35-9-3-8-32/h4-7,10-11,32H,3,8-9H2,1-2H3,(H,29,34)
InChIKeyLYNZDOCTNXCJQB-UHFFFAOYSA-N
XLogP5.08
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 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 3-hydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (CID 11628058) is 3-hydroxypropyl 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 3-hydroxypropyl 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 3-hydroxypropyl 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)OCCCO)c1.
What is the InChIKey of 3-hydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?
The InChIKey is LYNZDOCTNXCJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4S/c1-22(2)19(33)30(14-5-4-13(12-28)16(10-14)23(25,26)27)21(36)31(22)15-6-7-17(24)18(11-15)29-20(34)35-9-3-8-32/h4-7,10-11,32H,3,8-9H2,1-2H3,(H,29,34).
What are the key properties of 3-hydroxypropyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?
3-hydroxypropyl 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 540.95 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 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 11628058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).