6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde

C14H10N2O4S — CID 115331928

IUPAC6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCc1cn3ccsc3n1)OCO2
InChIInChI=1S/C14H10N2O4S/c17-6-9-3-12-13(20-8-19-12)4-11(9)18-7-10-5-16-1-2-21-14(16)15-10/h1-6H,7-8H2
InChIKeyLJYFDJZZQPMTHJ-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.52
Rot. Bonds4

About 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde

6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 115331928) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde
PubChem CID115331928
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1OCc1cn3ccsc3n1)OCO2
InChIInChI=1S/C14H10N2O4S/c17-6-9-3-12-13(20-8-19-12)4-11(9)18-7-10-5-16-1-2-21-14(16)15-10/h1-6H,7-8H2
InChIKeyLJYFDJZZQPMTHJ-UHFFFAOYSA-N
XLogP2.52
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-methoxybenzaldehyde
CID 115331924
3-chloro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzaldehyde
CID 112611429
2-chloro-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzaldehyde
CID 113288865
[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methanol
CID 113288919
[5-chloro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methanamine
CID 115331284
[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-5-nitrophenyl]methanol
CID 115332158
1-[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-4-methoxyphenyl]ethanone
CID 82002993
[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-5-methoxyphenyl]methanol
CID 115332156
5-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
CID 115331935
6-[(2-bromo-5-nitrophenoxy)methyl]imidazo[2,1-b][1,3]thiazole
CID 103013389
1-(1,3-benzodioxol-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71942654
6-[(5-bromo-2-fluorophenoxy)methyl]imidazo[2,1-b][1,3]thiazole
CID 114672715

Frequently Asked Questions

What is the IUPAC name of 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde (CID 115331928) is 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1OCc1cn3ccsc3n1)OCO2.
What is the InChIKey of 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is LJYFDJZZQPMTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-6-9-3-12-13(20-8-19-12)4-11(9)18-7-10-5-16-1-2-21-14(16)15-10/h1-6H,7-8H2.
What are the key properties of 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde?
6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 302.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 115331928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).