5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde

C10H7NO3S2 — CID 86652201

IUPAC5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1ncsc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H7NO3S2/c12-6-9-10(15-7-11-9)16(13,14)8-4-2-1-3-5-8/h1-7H
InChIKeyRUENBDWOKGPWJZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.79
Rot. Bonds3

About 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde

5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde (PubChem CID 86652201) has the molecular formula C10H7NO3S2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde
PubChem CID86652201
Molecular FormulaC10H7NO3S2
Molecular Weight253.30 g/mol
Exact Mass252.99
IUPAC Name5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde
SMILESO=Cc1ncsc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H7NO3S2/c12-6-9-10(15-7-11-9)16(13,14)8-4-2-1-3-5-8/h1-7H
InChIKeyRUENBDWOKGPWJZ-UHFFFAOYSA-N
XLogP1.79
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.79
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-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde (CID 86652201) is 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde is O=Cc1ncsc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is RUENBDWOKGPWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S2/c12-6-9-10(15-7-11-9)16(13,14)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde?
5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 253.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 86652201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).