2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde

C11H7NO3S — CID 61282299

IUPAC2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C11H7NO3S/c13-5-8-4-12-11(16-8)7-1-2-9-10(3-7)15-6-14-9/h1-5H,6H2
InChIKeyGMQVTXAJDMGKFC-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.35
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde

2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 61282299) has the molecular formula C11H7NO3S and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID61282299
Molecular FormulaC11H7NO3S
Molecular Weight233.25 g/mol
Exact Mass233.01
IUPAC Name2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C11H7NO3S/c13-5-8-4-12-11(16-8)7-1-2-9-10(3-7)15-6-14-9/h1-5H,6H2
InChIKeyGMQVTXAJDMGKFC-UHFFFAOYSA-N
XLogP2.35
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
CID 50990810
2-(4-cyclopropylphenyl)-1,3-thiazole-5-carbaldehyde
CID 79980973
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 119506283
2-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 55035253
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277481
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-5-yl]ethanone
CID 55102198
2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclopropylethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 95327744
4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
CID 83918199
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde
CID 53407581
N-[2-(aminomethyl)cyclopentyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carboxamide
CID 119602212
2-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde
CID 113291987

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde (CID 61282299) is 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is GMQVTXAJDMGKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3S/c13-5-8-4-12-11(16-8)7-1-2-9-10(3-7)15-6-14-9/h1-5H,6H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde?
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 233.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 61282299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).