3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one

C14H13BrCl2N4O3S — CID 23460889

IUPAC3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one
SMILESCN1CC(O)N(c2nnc(C(CBr)Oc3ccc(Cl)cc3Cl)s2)C1=O
InChIInChI=1S/C14H13BrCl2N4O3S/c1-20-6-11(22)21(14(20)23)13-19-18-12(25-13)10(5-15)24-9-3-2-7(16)4-8(9)17/h2-4,10-11,22H,5-6H2,1H3
InChIKeyXXLPHUJCYNBFQK-UHFFFAOYSA-N
MW468.16 g/mol
LogP3.55
Rot. Bonds5

About 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one

3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one (PubChem CID 23460889) has the molecular formula C14H13BrCl2N4O3S and a molecular weight of 468.16 g/mol. Its IUPAC name is 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one.

Molecular Properties

Compound Name3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one
PubChem CID23460889
Molecular FormulaC14H13BrCl2N4O3S
Molecular Weight468.16 g/mol
Exact Mass465.93
IUPAC Name3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one
SMILESCN1CC(O)N(c2nnc(C(CBr)Oc3ccc(Cl)cc3Cl)s2)C1=O
InChIInChI=1S/C14H13BrCl2N4O3S/c1-20-6-11(22)21(14(20)23)13-19-18-12(25-13)10(5-15)24-9-3-2-7(16)4-8(9)17/h2-4,10-11,22H,5-6H2,1H3
InChIKeyXXLPHUJCYNBFQK-UHFFFAOYSA-N
XLogP3.55
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.16
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one?
The IUPAC name of 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one (CID 23460889) is 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one.
What is the SMILES notation for 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one?
The canonical SMILES for 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one is CN1CC(O)N(c2nnc(C(CBr)Oc3ccc(Cl)cc3Cl)s2)C1=O.
What is the InChIKey of 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one?
The InChIKey is XXLPHUJCYNBFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N4O3S/c1-20-6-11(22)21(14(20)23)13-19-18-12(25-13)10(5-15)24-9-3-2-7(16)4-8(9)17/h2-4,10-11,22H,5-6H2,1H3.
What are the key properties of 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one?
3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one has a molecular weight of 468.16 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-bromo-1-(2,4-dichlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1-methylimidazolidin-2-one is sourced from PubChem (CID 23460889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).