[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

C17H14BrFN2O4S2 — CID 87720044

IUPAC[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(Cc3ccc(F)c(Br)c3)NC(=S)NC2=O)cc1
InChIInChI=1S/C17H14BrFN2O4S2/c1-27(23,24)25-12-5-3-11(4-6-12)17(15(22)20-16(26)21-17)9-10-2-7-14(19)13(18)8-10/h2-8H,9H2,1H3,(H2,20,21,22,26)
InChIKeyBPQBGOGPYFGMGI-UHFFFAOYSA-N
MW473.35 g/mol
LogP2.37
Rot. Bonds5

About [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (PubChem CID 87720044) has the molecular formula C17H14BrFN2O4S2 and a molecular weight of 473.35 g/mol. Its IUPAC name is [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
PubChem CID87720044
Molecular FormulaC17H14BrFN2O4S2
Molecular Weight473.35 g/mol
Exact Mass471.96
IUPAC Name[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(Cc3ccc(F)c(Br)c3)NC(=S)NC2=O)cc1
InChIInChI=1S/C17H14BrFN2O4S2/c1-27(23,24)25-12-5-3-11(4-6-12)17(15(22)20-16(26)21-17)9-10-2-7-14(19)13(18)8-10/h2-8H,9H2,1H3,(H2,20,21,22,26)
InChIKeyBPQBGOGPYFGMGI-UHFFFAOYSA-N
XLogP2.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate
CID 87720440
[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-3-propyl-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
CID 87719883
5-(3-bromo-4-fluorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 82997214
5-(4-bromophenyl)-5-ethyl-2-sulfanylideneimidazolidin-4-one
CID 82996942
[4-[2-amino-4-[4-fluoro-3-(2-fluoro-5-methoxyphenyl)phenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
CID 87684881
(3,4-difluorophenyl) methanesulfonate
CID 42634857
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
[3-[4-(3-bromo-4-fluorophenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] benzenesulfonate
CID 87720509
[4-[1-(3-bromo-4-fluorophenyl)-2-[carbamimidoyl(methyl)amino]-2-oxoethyl]phenyl] methanesulfonate
CID 143463794
[3-[4-(3-bromo-4-fluorophenyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] N,N-dimethylsulfamate
CID 59763928
1-(3-bromo-4-fluorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 83234141
2-bromo-4-[(3,4-dimethylphenoxy)methyl]-1-fluorobenzene
CID 63458365

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (CID 87720044) is [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C2(Cc3ccc(F)c(Br)c3)NC(=S)NC2=O)cc1.
What is the InChIKey of [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The InChIKey is BPQBGOGPYFGMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O4S2/c1-27(23,24)25-12-5-3-11(4-6-12)17(15(22)20-16(26)21-17)9-10-2-7-14(19)13(18)8-10/h2-8H,9H2,1H3,(H2,20,21,22,26).
What are the key properties of [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate has a molecular weight of 473.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87720044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).