2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde

C8H9NO3S — CID 54326570

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC1(c2ncc(C=O)s2)OCCO1
InChIInChI=1S/C8H9NO3S/c1-8(11-2-3-12-8)7-9-4-6(5-10)13-7/h4-5H,2-3H2,1H3
InChIKeySVJGQHJWPKPCMF-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.18
Rot. Bonds2

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

2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 54326570) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID54326570
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC1(c2ncc(C=O)s2)OCCO1
InChIInChI=1S/C8H9NO3S/c1-8(11-2-3-12-8)7-9-4-6(5-10)13-7/h4-5H,2-3H2,1H3
InChIKeySVJGQHJWPKPCMF-UHFFFAOYSA-N
XLogP1.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.18
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 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde (CID 54326570) is 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde is CC1(c2ncc(C=O)s2)OCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is SVJGQHJWPKPCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-8(11-2-3-12-8)7-9-4-6(5-10)13-7/h4-5H,2-3H2,1H3.
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde?
2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 199.23 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 54326570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).