2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde

C10H13NO3S2 — CID 115090786

IUPAC2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
SMILESO=CCc1cnc(CC2CCCS2(=O)=O)s1
InChIInChI=1S/C10H13NO3S2/c12-4-3-8-7-11-10(15-8)6-9-2-1-5-16(9,13)14/h4,7,9H,1-3,5-6H2
InChIKeyFKUYIOQMSNCBQM-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.00
Rot. Bonds4

About 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde

2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde (PubChem CID 115090786) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
PubChem CID115090786
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
SMILESO=CCc1cnc(CC2CCCS2(=O)=O)s1
InChIInChI=1S/C10H13NO3S2/c12-4-3-8-7-11-10(15-8)6-9-2-1-5-16(9,13)14/h4,7,9H,1-3,5-6H2
InChIKeyFKUYIOQMSNCBQM-UHFFFAOYSA-N
XLogP1.00
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.00
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-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-5-yl]acetaldehyde
CID 115090499
2-[2-(piperidin-4-ylmethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115090212
2-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115091091
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
CID 115090061
[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 115088665
2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091065
2-[(7-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)methyl]thiolane 1,1-dioxide
CID 117151384
2-[2-(thian-4-yl)-1,3-thiazol-5-yl]acetaldehyde
CID 115089914
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
CID 115088740
[2-(1,1-dioxothian-2-yl)-1,3-thiazol-5-yl]methanol
CID 115090603
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088374
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 115088812

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde (CID 115090786) is 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde is O=CCc1cnc(CC2CCCS2(=O)=O)s1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde?
The InChIKey is FKUYIOQMSNCBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c12-4-3-8-7-11-10(15-8)6-9-2-1-5-16(9,13)14/h4,7,9H,1-3,5-6H2.
What are the key properties of 2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde?
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde has a molecular weight of 259.35 g/mol, XLogP of 1.00, 4 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)methyl]-1,3-thiazol-5-yl]acetaldehyde is sourced from PubChem (CID 115090786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).