2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile

C19H15ClFN3O3S2 — CID 51002552

IUPAC2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(=S)N1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H15ClFN3O3S2/c1-19(2)17(25)23(14-9-4-11(10-22)15(20)16(14)21)18(28)24(19)12-5-7-13(8-6-12)29(3,26)27/h4-9H,1-3H3
InChIKeyBZUDJJASCXNYGQ-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.67
Rot. Bonds3

About 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile

2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile (PubChem CID 51002552) has the molecular formula C19H15ClFN3O3S2 and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
PubChem CID51002552
Molecular FormulaC19H15ClFN3O3S2
Molecular Weight451.93 g/mol
Exact Mass451.02
IUPAC Name2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(=S)N1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H15ClFN3O3S2/c1-19(2)17(25)23(14-9-4-11(10-22)15(20)16(14)21)18(28)24(19)12-5-7-13(8-6-12)29(3,26)27/h4-9H,1-3H3
InChIKeyBZUDJJASCXNYGQ-UHFFFAOYSA-N
XLogP3.67
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.67
H-Bond Donors ≤ 50
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 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile (CID 51002552) is 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2F)C(=S)N1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is BZUDJJASCXNYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S2/c1-19(2)17(25)23(14-9-4-11(10-22)15(20)16(14)21)18(28)24(19)12-5-7-13(8-6-12)29(3,26)27/h4-9H,1-3H3.
What are the key properties of 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 451.93 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4,4-dimethyl-3-(4-methylsulfonylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 51002552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).