2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde

C11H7NO3S — CID 50990810

IUPAC2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C11H7NO3S/c13-4-8-5-16-11(12-8)7-1-2-9-10(3-7)15-6-14-9/h1-5H,6H2
InChIKeyXZGUSPBBCYKJOX-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.35
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde

2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde (PubChem CID 50990810) 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-4-carbaldehyde.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
PubChem CID50990810
Molecular FormulaC11H7NO3S
Molecular Weight233.25 g/mol
Exact Mass233.01
IUPAC Name2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C11H7NO3S/c13-4-8-5-16-11(12-8)7-1-2-9-10(3-7)15-6-14-9/h1-5H,6H2
InChIKeyXZGUSPBBCYKJOX-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)-4-chloro-1,3-thiazole
CID 116892273
2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole
CID 2811159
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde
CID 53407581
2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-thiazole
CID 116891760
(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 8858555
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
2-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carbaldehyde
CID 63092785
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-ol
CID 116889740
2-(3-aminophenyl)-1,3-thiazole-4-carbaldehyde
CID 45480208

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde (CID 50990810) is 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde is O=Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is XZGUSPBBCYKJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3S/c13-4-8-5-16-11(12-8)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-4-carbaldehyde?
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-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-4-carbaldehyde is sourced from PubChem (CID 50990810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).