2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole

C16H15NO2S2 — CID 773538

IUPAC2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15NO2S2/c1-12-6-8-13(9-7-12)21(18,19)11-10-16-17-14-4-2-3-5-15(14)20-16/h2-9H,10-11H2,1H3
InChIKeyNPBUPZJSBSHCOQ-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.62
Rot. Bonds4

About 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole

2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole (PubChem CID 773538) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole
PubChem CID773538
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole
SMILESCc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15NO2S2/c1-12-6-8-13(9-7-12)21(18,19)11-10-16-17-14-4-2-3-5-15(14)20-16/h2-9H,10-11H2,1H3
InChIKeyNPBUPZJSBSHCOQ-UHFFFAOYSA-N
XLogP3.62
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole (CID 773538) is 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole is Cc1ccc(S(=O)(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole?
The InChIKey is NPBUPZJSBSHCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-12-6-8-13(9-7-12)21(18,19)11-10-16-17-14-4-2-3-5-15(14)20-16/h2-9H,10-11H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole?
2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole has a molecular weight of 317.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonylethyl]-1,3-benzothiazole is sourced from PubChem (CID 773538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).