2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone

C22H20N2O3S2 — CID 143885546

IUPAC2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.Cc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2s1
InChIInChI=1S/C15H13NO2S2.C7H7NO/c1-10-16-14-7-6-12(9-15(14)19-10)11-4-3-5-13(8-11)20(2,17)18;1-6(9)7-3-2-4-8-5-7/h3-9H,1-2H3;2-5H,1H3
InChIKeyIPRSUMFUFQRNDX-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.96
Rot. Bonds3

About 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone

2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone (PubChem CID 143885546) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone
PubChem CID143885546
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone
SMILESCC(=O)c1cccnc1.Cc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2s1
InChIInChI=1S/C15H13NO2S2.C7H7NO/c1-10-16-14-7-6-12(9-15(14)19-10)11-4-3-5-13(8-11)20(2,17)18;1-6(9)7-3-2-4-8-5-7/h3-9H,1-2H3;2-5H,1H3
InChIKeyIPRSUMFUFQRNDX-UHFFFAOYSA-N
XLogP4.96
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone?
The IUPAC name of 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone (CID 143885546) is 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone.
What is the SMILES notation for 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone?
The canonical SMILES for 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone is CC(=O)c1cccnc1.Cc1nc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2s1.
What is the InChIKey of 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone?
The InChIKey is IPRSUMFUFQRNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2.C7H7NO/c1-10-16-14-7-6-12(9-15(14)19-10)11-4-3-5-13(8-11)20(2,17)18;1-6(9)7-3-2-4-8-5-7/h3-9H,1-2H3;2-5H,1H3.
What are the key properties of 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone?
2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone has a molecular weight of 424.55 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methylsulfonylphenyl)-1,3-benzothiazole;1-pyridin-3-ylethanone is sourced from PubChem (CID 143885546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).