2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid

C20H14F3N3O3S — CID 59296521

IUPAC2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccc3C(=O)O)C2=S)cc1C(F)(F)F
InChIInChI=1S/C20H14F3N3O3S/c1-19(2)17(29)25(11-8-9-14(24-3)13(10-11)20(21,22)23)18(30)26(19)15-7-5-4-6-12(15)16(27)28/h4-10H,1-2H3,(H,27,28)
InChIKeyISHYUKCTQJMYPL-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.87
Rot. Bonds3

About 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid

2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid (PubChem CID 59296521) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid
PubChem CID59296521
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccc3C(=O)O)C2=S)cc1C(F)(F)F
InChIInChI=1S/C20H14F3N3O3S/c1-19(2)17(29)25(11-8-9-14(24-3)13(10-11)20(21,22)23)18(30)26(19)15-7-5-4-6-12(15)16(27)28/h4-10H,1-2H3,(H,27,28)
InChIKeyISHYUKCTQJMYPL-UHFFFAOYSA-N
XLogP4.87
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid?
The IUPAC name of 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid (CID 59296521) is 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccc3C(=O)O)C2=S)cc1C(F)(F)F.
What is the InChIKey of 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid?
The InChIKey is ISHYUKCTQJMYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-19(2)17(29)25(11-8-9-14(24-3)13(10-11)20(21,22)23)18(30)26(19)15-7-5-4-6-12(15)16(27)28/h4-10H,1-2H3,(H,27,28).
What are the key properties of 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid?
2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid has a molecular weight of 433.41 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid is sourced from PubChem (CID 59296521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).