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

C23H19ClF3N5O3S — CID 11642339

IUPACN'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(NC(=O)CCC(N)=O)c1
InChIInChI=1S/C23H19ClF3N5O3S/c1-22(2)20(35)31(13-4-3-12(11-28)15(9-13)23(25,26)27)21(36)32(22)14-5-6-16(24)17(10-14)30-19(34)8-7-18(29)33/h3-6,9-10H,7-8H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyIMAUCDGVGOVZKV-UHFFFAOYSA-N
MW537.95 g/mol
LogP4.35
Rot. Bonds6

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

N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide (PubChem CID 11642339) has the molecular formula C23H19ClF3N5O3S and a molecular weight of 537.95 g/mol. Its IUPAC name is N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide.

Molecular Properties

Compound NameN'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide
PubChem CID11642339
Molecular FormulaC23H19ClF3N5O3S
Molecular Weight537.95 g/mol
Exact Mass537.08
IUPAC NameN'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(NC(=O)CCC(N)=O)c1
InChIInChI=1S/C23H19ClF3N5O3S/c1-22(2)20(35)31(13-4-3-12(11-28)15(9-13)23(25,26)27)21(36)32(22)14-5-6-16(24)17(10-14)30-19(34)8-7-18(29)33/h3-6,9-10H,7-8H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyIMAUCDGVGOVZKV-UHFFFAOYSA-N
XLogP4.35
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.95
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide?
The IUPAC name of N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide (CID 11642339) is N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide.
What is the SMILES notation for N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide?
The canonical SMILES for N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(NC(=O)CCC(N)=O)c1.
What is the InChIKey of N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide?
The InChIKey is IMAUCDGVGOVZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3S/c1-22(2)20(35)31(13-4-3-12(11-28)15(9-13)23(25,26)27)21(36)32(22)14-5-6-16(24)17(10-14)30-19(34)8-7-18(29)33/h3-6,9-10H,7-8H2,1-2H3,(H2,29,33)(H,30,34).
What are the key properties of N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide?
N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide has a molecular weight of 537.95 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butanediamide is sourced from PubChem (CID 11642339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).