2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole

C19H15NO2S2 — CID 70682329

IUPAC2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole
SMILESCc1ccc(S(=O)(=O)c2cc3ccccc3c3sc(C)nc23)cc1
InChIInChI=1S/C19H15NO2S2/c1-12-7-9-15(10-8-12)24(21,22)17-11-14-5-3-4-6-16(14)19-18(17)20-13(2)23-19/h3-11H,1-2H3
InChIKeyLHZHTSUFHSRDDF-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.90
Rot. Bonds2

About 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole

2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole (PubChem CID 70682329) has the molecular formula C19H15NO2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole
PubChem CID70682329
Molecular FormulaC19H15NO2S2
Molecular Weight353.47 g/mol
Exact Mass353.05
IUPAC Name2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole
SMILESCc1ccc(S(=O)(=O)c2cc3ccccc3c3sc(C)nc23)cc1
InChIInChI=1S/C19H15NO2S2/c1-12-7-9-15(10-8-12)24(21,22)17-11-14-5-3-4-6-16(14)19-18(17)20-13(2)23-19/h3-11H,1-2H3
InChIKeyLHZHTSUFHSRDDF-UHFFFAOYSA-N
XLogP4.90
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole?
The IUPAC name of 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole (CID 70682329) is 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole is Cc1ccc(S(=O)(=O)c2cc3ccccc3c3sc(C)nc23)cc1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole?
The InChIKey is LHZHTSUFHSRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S2/c1-12-7-9-15(10-8-12)24(21,22)17-11-14-5-3-4-6-16(14)19-18(17)20-13(2)23-19/h3-11H,1-2H3.
What are the key properties of 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole?
2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole has a molecular weight of 353.47 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)sulfonylbenzo[g][1,3]benzothiazole is sourced from PubChem (CID 70682329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).