N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

C9H12N4O4S2 — CID 47292439

IUPACN-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCS(=O)(=O)CCCNc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4S2/c1-19(16,17)6-2-3-10-7-8(13(14)15)12-4-5-18-9(12)11-7/h4-5,10H,2-3,6H2,1H3
InChIKeyQZZYBJYWJCADHM-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.15
Rot. Bonds6

About N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine

N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 47292439) has the molecular formula C9H12N4O4S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID47292439
Molecular FormulaC9H12N4O4S2
Molecular Weight304.35 g/mol
Exact Mass304.03
IUPAC NameN-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESCS(=O)(=O)CCCNc1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4S2/c1-19(16,17)6-2-3-10-7-8(13(14)15)12-4-5-18-9(12)11-7/h4-5,10H,2-3,6H2,1H3
InChIKeyQZZYBJYWJCADHM-UHFFFAOYSA-N
XLogP1.15
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 47292439) is N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is CS(=O)(=O)CCCNc1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is QZZYBJYWJCADHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S2/c1-19(16,17)6-2-3-10-7-8(13(14)15)12-4-5-18-9(12)11-7/h4-5,10H,2-3,6H2,1H3.
What are the key properties of N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 304.35 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 47292439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).