6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C14H17N3OS — CID 82750522

IUPAC6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESO=Cc1c(N2CCC3CCCCC32)nc2sccn12
InChIInChI=1S/C14H17N3OS/c18-9-12-13(15-14-17(12)7-8-19-14)16-6-5-10-3-1-2-4-11(10)16/h7-11H,1-6H2
InChIKeyBPDSJIGKEBROIB-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.98
Rot. Bonds2

About 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 82750522) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID82750522
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESO=Cc1c(N2CCC3CCCCC32)nc2sccn12
InChIInChI=1S/C14H17N3OS/c18-9-12-13(15-14-17(12)7-8-19-14)16-6-5-10-3-1-2-4-11(10)16/h7-11H,1-6H2
InChIKeyBPDSJIGKEBROIB-UHFFFAOYSA-N
XLogP2.98
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 82750522) is 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is O=Cc1c(N2CCC3CCCCC32)nc2sccn12.
What is the InChIKey of 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is BPDSJIGKEBROIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c18-9-12-13(15-14-17(12)7-8-19-14)16-6-5-10-3-1-2-4-11(10)16/h7-11H,1-6H2.
What are the key properties of 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 275.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 82750522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).