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

C8H6ClN3O3S2 — CID 165472561

IUPAC4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCS(=O)(=O)c1cnn(-c2nc(Cl)c(C=O)s2)c1
InChIInChI=1S/C8H6ClN3O3S2/c1-17(14,15)5-2-10-12(3-5)8-11-7(9)6(4-13)16-8/h2-4H,1H3
InChIKeyNGFVGEZIJVKBHT-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.20
Rot. Bonds3

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

4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 165472561) has the molecular formula C8H6ClN3O3S2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID165472561
Molecular FormulaC8H6ClN3O3S2
Molecular Weight291.74 g/mol
Exact Mass290.95
IUPAC Name4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCS(=O)(=O)c1cnn(-c2nc(Cl)c(C=O)s2)c1
InChIInChI=1S/C8H6ClN3O3S2/c1-17(14,15)5-2-10-12(3-5)8-11-7(9)6(4-13)16-8/h2-4H,1H3
InChIKeyNGFVGEZIJVKBHT-UHFFFAOYSA-N
XLogP1.20
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde (CID 165472561) is 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde is CS(=O)(=O)c1cnn(-c2nc(Cl)c(C=O)s2)c1.
What is the InChIKey of 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is NGFVGEZIJVKBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O3S2/c1-17(14,15)5-2-10-12(3-5)8-11-7(9)6(4-13)16-8/h2-4H,1H3.
What are the key properties of 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 291.74 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methylsulfonylpyrazol-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 165472561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).