3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

C17H9N3O3S2 — CID 39198772

IUPAC3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESO=Cc1c(-c2cccs2)nc2scc(-c3ccc4[nH]c(=O)oc4c3)n12
InChIInChI=1S/C17H9N3O3S2/c21-7-11-15(14-2-1-5-24-14)19-16-20(11)12(8-25-16)9-3-4-10-13(6-9)23-17(22)18-10/h1-8H,(H,18,22)
InChIKeyKQFFOXDHQWVZDV-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.04
Rot. Bonds3

About 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde

3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (PubChem CID 39198772) has the molecular formula C17H9N3O3S2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
PubChem CID39198772
Molecular FormulaC17H9N3O3S2
Molecular Weight367.41 g/mol
Exact Mass367.01
IUPAC Name3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
SMILESO=Cc1c(-c2cccs2)nc2scc(-c3ccc4[nH]c(=O)oc4c3)n12
InChIInChI=1S/C17H9N3O3S2/c21-7-11-15(14-2-1-5-24-14)19-16-20(11)12(8-25-16)9-3-4-10-13(6-9)23-17(22)18-10/h1-8H,(H,18,22)
InChIKeyKQFFOXDHQWVZDV-UHFFFAOYSA-N
XLogP4.04
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198778
6-(5-amino-6-methylimidazo[2,1-b][1,3]thiazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 82068607
2,3-dimethyl-6-(2-oxo-3H-1,3-benzoxazol-6-yl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39200863
3-(2,4-dichlorophenyl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198748
3-(2-ethoxyphenyl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198776
6-(4-fluorophenyl)-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198505
3-(2,3-dihydro-1H-indol-5-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198538
6-(2-methylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116869188
6-(2-amino-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 22693688
[3-(4-fluorophenyl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 39196558
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
CID 84761476
2-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide
CID 108783079

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde (CID 39198772) is 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde.
What is the SMILES notation for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The canonical SMILES for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is O=Cc1c(-c2cccs2)nc2scc(-c3ccc4[nH]c(=O)oc4c3)n12.
What is the InChIKey of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
The InChIKey is KQFFOXDHQWVZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O3S2/c21-7-11-15(14-2-1-5-24-14)19-16-20(11)12(8-25-16)9-3-4-10-13(6-9)23-17(22)18-10/h1-8H,(H,18,22).
What are the key properties of 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde?
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde has a molecular weight of 367.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-1,3-benzoxazol-6-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde is sourced from PubChem (CID 39198772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).