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

C9H8N4O4S2 — CID 60678044

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NC2C=CS(=O)(=O)C2)nc2sccn12
InChIInChI=1S/C9H8N4O4S2/c14-13(15)8-7(11-9-12(8)2-3-18-9)10-6-1-4-19(16,17)5-6/h1-4,6,10H,5H2
InChIKeyXIHQUNFZKVEIFT-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.03
Rot. Bonds3

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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (PubChem CID 60678044) has the molecular formula C9H8N4O4S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
PubChem CID60678044
Molecular FormulaC9H8N4O4S2
Molecular Weight300.32 g/mol
Exact Mass300.00
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
SMILESO=[N+]([O-])c1c(NC2C=CS(=O)(=O)C2)nc2sccn12
InChIInChI=1S/C9H8N4O4S2/c14-13(15)8-7(11-9-12(8)2-3-18-9)10-6-1-4-19(16,17)5-6/h1-4,6,10H,5H2
InChIKeyXIHQUNFZKVEIFT-UHFFFAOYSA-N
XLogP1.03
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.03
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

5-nitro-N-(thiolan-3-yl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 113244170
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CID 94415218
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 61230649
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CID 103889246
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CID 133439352
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CID 43471134
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CID 43427706
2-[2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]cyclopentyl]ethanol
CID 133496348
N-(3-ethyl-2-methylcyclopentyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 64923394
N-[(1,1-dioxothiolan-2-yl)methyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 81042876
N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60701927
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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine (CID 60678044) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is O=[N+]([O-])c1c(NC2C=CS(=O)(=O)C2)nc2sccn12.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
The InChIKey is XIHQUNFZKVEIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S2/c14-13(15)8-7(11-9-12(8)2-3-18-9)10-6-1-4-19(16,17)5-6/h1-4,6,10H,5H2.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine has a molecular weight of 300.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine is sourced from PubChem (CID 60678044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).