2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde

C9H11NO3S2 — CID 115088374

IUPAC2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
SMILESO=CCc1csc(C2CCCS2(=O)=O)n1
InChIInChI=1S/C9H11NO3S2/c11-4-3-7-6-14-9(10-7)8-2-1-5-15(8,12)13/h4,6,8H,1-3,5H2
InChIKeyCIPOJOOKNFVJQT-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.13
Rot. Bonds3

About 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde

2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde (PubChem CID 115088374) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
PubChem CID115088374
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Name2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
SMILESO=CCc1csc(C2CCCS2(=O)=O)n1
InChIInChI=1S/C9H11NO3S2/c11-4-3-7-6-14-9(10-7)8-2-1-5-15(8,12)13/h4,6,8H,1-3,5H2
InChIKeyCIPOJOOKNFVJQT-UHFFFAOYSA-N
XLogP1.13
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanamine
CID 115088417
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115088406
2-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088243
1-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 115088486
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-5-yl]acetaldehyde
CID 115090499
3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine
CID 115088576
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone
CID 115088350
2-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)acetaldehyde
CID 115088378
2-[2-(thian-3-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088245
[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 115088665
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
CID 115090786
4-(1,1-dioxothiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 115046072

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde?
The IUPAC name of 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde (CID 115088374) is 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde is O=CCc1csc(C2CCCS2(=O)=O)n1.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde?
The InChIKey is CIPOJOOKNFVJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S2/c11-4-3-7-6-14-9(10-7)8-2-1-5-15(8,12)13/h4,6,8H,1-3,5H2.
What are the key properties of 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde?
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde has a molecular weight of 245.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde is sourced from PubChem (CID 115088374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).