1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol

C9H14BrN3O4S2 — CID 88805546

IUPAC1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol
SMILESCS(=O)(=O)c1cnc([N+]2([O-])CN(CCBr)CC2O)s1
InChIInChI=1S/C9H14BrN3O4S2/c1-19(16,17)8-4-11-9(18-8)13(15)6-12(3-2-10)5-7(13)14/h4,7,14H,2-3,5-6H2,1H3
InChIKeyDYMPRBHJWOHJMV-UHFFFAOYSA-N
MW372.27 g/mol
LogP0.34
Rot. Bonds4

About 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol

1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol (PubChem CID 88805546) has the molecular formula C9H14BrN3O4S2 and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol
PubChem CID88805546
Molecular FormulaC9H14BrN3O4S2
Molecular Weight372.27 g/mol
Exact Mass370.96
IUPAC Name1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol
SMILESCS(=O)(=O)c1cnc([N+]2([O-])CN(CCBr)CC2O)s1
InChIInChI=1S/C9H14BrN3O4S2/c1-19(16,17)8-4-11-9(18-8)13(15)6-12(3-2-10)5-7(13)14/h4,7,14H,2-3,5-6H2,1H3
InChIKeyDYMPRBHJWOHJMV-UHFFFAOYSA-N
XLogP0.34
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol?
The IUPAC name of 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol (CID 88805546) is 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol.
What is the SMILES notation for 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol?
The canonical SMILES for 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol is CS(=O)(=O)c1cnc([N+]2([O-])CN(CCBr)CC2O)s1.
What is the InChIKey of 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol?
The InChIKey is DYMPRBHJWOHJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O4S2/c1-19(16,17)8-4-11-9(18-8)13(15)6-12(3-2-10)5-7(13)14/h4,7,14H,2-3,5-6H2,1H3.
What are the key properties of 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol?
1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol has a molecular weight of 372.27 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-(5-methylsulfonyl-1,3-thiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-ol is sourced from PubChem (CID 88805546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).