5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde

C11H9NO3S2 — CID 143013442

IUPAC5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde
SMILESCS(=O)(=O)c1ccc(-c2nccs2)c(C=O)c1
InChIInChI=1S/C11H9NO3S2/c1-17(14,15)9-2-3-10(8(6-9)7-13)11-12-4-5-16-11/h2-7H,1H3
InChIKeyUQDLYQIZRITUED-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.03
Rot. Bonds3

About 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde

5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde (PubChem CID 143013442) has the molecular formula C11H9NO3S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde
PubChem CID143013442
Molecular FormulaC11H9NO3S2
Molecular Weight267.33 g/mol
Exact Mass267.00
IUPAC Name5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde
SMILESCS(=O)(=O)c1ccc(-c2nccs2)c(C=O)c1
InChIInChI=1S/C11H9NO3S2/c1-17(14,15)9-2-3-10(8(6-9)7-13)11-12-4-5-16-11/h2-7H,1H3
InChIKeyUQDLYQIZRITUED-UHFFFAOYSA-N
XLogP2.03
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.03
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 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde?
The IUPAC name of 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde (CID 143013442) is 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde.
What is the SMILES notation for 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde?
The canonical SMILES for 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde is CS(=O)(=O)c1ccc(-c2nccs2)c(C=O)c1.
What is the InChIKey of 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde?
The InChIKey is UQDLYQIZRITUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S2/c1-17(14,15)9-2-3-10(8(6-9)7-13)11-12-4-5-16-11/h2-7H,1H3.
What are the key properties of 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde?
5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde has a molecular weight of 267.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde is sourced from PubChem (CID 143013442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).