3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one

C18H13Cl2F3N2O2S — CID 22575034

IUPAC3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one
SMILESCC1(Cc2ccc(OC(F)(F)F)cc2)NC(=S)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C18H13Cl2F3N2O2S/c1-17(9-10-2-4-14(5-3-10)27-18(21,22)23)15(26)25(16(28)24-17)13-7-11(19)6-12(20)8-13/h2-8H,9H2,1H3,(H,24,28)
InChIKeyWOIZQJKCGATAGJ-UHFFFAOYSA-N
MW449.28 g/mol
LogP5.11
Rot. Bonds4

About 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one

3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one (PubChem CID 22575034) has the molecular formula C18H13Cl2F3N2O2S and a molecular weight of 449.28 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one
PubChem CID22575034
Molecular FormulaC18H13Cl2F3N2O2S
Molecular Weight449.28 g/mol
Exact Mass448.00
IUPAC Name3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one
SMILESCC1(Cc2ccc(OC(F)(F)F)cc2)NC(=S)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C18H13Cl2F3N2O2S/c1-17(9-10-2-4-14(5-3-10)27-18(21,22)23)15(26)25(16(28)24-17)13-7-11(19)6-12(20)8-13/h2-8H,9H2,1H3,(H,24,28)
InChIKeyWOIZQJKCGATAGJ-UHFFFAOYSA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.28
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one (CID 22575034) is 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one is CC1(Cc2ccc(OC(F)(F)F)cc2)NC(=S)N(c2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one?
The InChIKey is WOIZQJKCGATAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O2S/c1-17(9-10-2-4-14(5-3-10)27-18(21,22)23)15(26)25(16(28)24-17)13-7-11(19)6-12(20)8-13/h2-8H,9H2,1H3,(H,24,28).
What are the key properties of 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one?
3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one has a molecular weight of 449.28 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-methyl-2-sulfanylidene-5-[[4-(trifluoromethoxy)phenyl]methyl]imidazolidin-4-one is sourced from PubChem (CID 22575034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).