3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one

C19H15ClFN3O3S2 — CID 88856179

IUPAC3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(S(C)(=O)=O)cc3)C2=S)c(F)c1Cl
InChIInChI=1S/C19H15ClFN3O3S2/c1-19(2)17(25)23(14-10-9-13(22-3)15(20)16(14)21)18(28)24(19)11-5-7-12(8-6-11)29(4,26)27/h5-10H,1-2,4H3
InChIKeyJFNPJOHYBMXCPC-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.35
Rot. Bonds3

About 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one

3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 88856179) has the molecular formula C19H15ClFN3O3S2 and a molecular weight of 451.93 g/mol. Its IUPAC name is 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID88856179
Molecular FormulaC19H15ClFN3O3S2
Molecular Weight451.93 g/mol
Exact Mass451.02
IUPAC Name3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(S(C)(=O)=O)cc3)C2=S)c(F)c1Cl
InChIInChI=1S/C19H15ClFN3O3S2/c1-19(2)17(25)23(14-10-9-13(22-3)15(20)16(14)21)18(28)24(19)11-5-7-12(8-6-11)29(4,26)27/h5-10H,1-2,4H3
InChIKeyJFNPJOHYBMXCPC-UHFFFAOYSA-N
XLogP4.35
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 88856179) is 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(S(C)(=O)=O)cc3)C2=S)c(F)c1Cl.
What is the InChIKey of 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JFNPJOHYBMXCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S2/c1-19(2)17(25)23(14-10-9-13(22-3)15(20)16(14)21)18(28)24(19)11-5-7-12(8-6-11)29(4,26)27/h5-10H,1-2,4H3.
What are the key properties of 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one?
3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 451.93 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-(4-methylsulfonylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 88856179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).