6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole

C13H17N5O2S — CID 66208003

IUPAC6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESCCC1C2CNCC2CN1c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2S/c1-2-10-9-6-14-5-8(9)7-17(10)11-12(18(19)20)16-3-4-21-13(16)15-11/h3-4,8-10,14H,2,5-7H2,1H3
InChIKeyRQWIGRUEQUAGGA-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.74
Rot. Bonds3

About 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole

6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 66208003) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID66208003
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESCCC1C2CNCC2CN1c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O2S/c1-2-10-9-6-14-5-8(9)7-17(10)11-12(18(19)20)16-3-4-21-13(16)15-11/h3-4,8-10,14H,2,5-7H2,1H3
InChIKeyRQWIGRUEQUAGGA-UHFFFAOYSA-N
XLogP1.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole (CID 66208003) is 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole is CCC1C2CNCC2CN1c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is RQWIGRUEQUAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-10-9-6-14-5-8(9)7-17(10)11-12(18(19)20)16-3-4-21-13(16)15-11/h3-4,8-10,14H,2,5-7H2,1H3.
What are the key properties of 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole?
6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 307.38 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 66208003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).