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

C10H12N4O4S2 — CID 81042876

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCC2CCCS2(=O)=O)nc2sccn12
InChIInChI=1S/C10H12N4O4S2/c15-14(16)9-8(12-10-13(9)3-4-19-10)11-6-7-2-1-5-20(7,17)18/h3-4,7,11H,1-2,5-6H2
InChIKeyDOQZBSODTUQFEO-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.29
Rot. Bonds4

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

N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 81042876) has the molecular formula C10H12N4O4S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID81042876
Molecular FormulaC10H12N4O4S2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NCC2CCCS2(=O)=O)nc2sccn12
InChIInChI=1S/C10H12N4O4S2/c15-14(16)9-8(12-10-13(9)3-4-19-10)11-6-7-2-1-5-20(7,17)18/h3-4,7,11H,1-2,5-6H2
InChIKeyDOQZBSODTUQFEO-UHFFFAOYSA-N
XLogP1.29
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclobutylmethyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 43427706
5-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 79361286
N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60701927
2-[3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propyl]cyclohexan-1-ol
CID 133384953
N'-cyclopropyl-N'-methyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
CID 47981993
[1-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]cyclohexyl]methanol
CID 115682951
N,N-dimethyl-2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]acetamide
CID 43388438
trans-(1R,2R)-2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]cyclohexan-1-ol
CID 94415218
5-nitro-N-(thiolan-3-yl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 113244170
N-(3-methylsulfonylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 47292439
5-nitro-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 40725451
N-(3-methylsulfanylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 63965950

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 81042876) is N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is O=[N+]([O-])c1c(NCC2CCCS2(=O)=O)nc2sccn12.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is DOQZBSODTUQFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S2/c15-14(16)9-8(12-10-13(9)3-4-19-10)11-6-7-2-1-5-20(7,17)18/h3-4,7,11H,1-2,5-6H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 316.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 81042876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).