2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

C22H17NO2S — CID 59572324

IUPAC2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc2oc3c(c2c1)S(=O)c1ccccc1N3c1ccccc1C
InChIInChI=1S/C22H17NO2S/c1-14-11-12-19-16(13-14)21-22(25-19)23(17-8-4-3-7-15(17)2)18-9-5-6-10-20(18)26(21)24/h3-13H,1-2H3
InChIKeyIAZFRRXXZINKFA-UHFFFAOYSA-N
MW359.45 g/mol
LogP6.00
Rot. Bonds1

About 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide

2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (PubChem CID 59572324) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.

Molecular Properties

Compound Name2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
PubChem CID59572324
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCc1ccc2oc3c(c2c1)S(=O)c1ccccc1N3c1ccccc1C
InChIInChI=1S/C22H17NO2S/c1-14-11-12-19-16(13-14)21-22(25-19)23(17-8-4-3-7-15(17)2)18-9-5-6-10-20(18)26(21)24/h3-13H,1-2H3
InChIKeyIAZFRRXXZINKFA-UHFFFAOYSA-N
XLogP6.00
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The IUPAC name of 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (CID 59572324) is 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.
What is the SMILES notation for 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The canonical SMILES for 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is Cc1ccc2oc3c(c2c1)S(=O)c1ccccc1N3c1ccccc1C.
What is the InChIKey of 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The InChIKey is IAZFRRXXZINKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c1-14-11-12-19-16(13-14)21-22(25-19)23(17-8-4-3-7-15(17)2)18-9-5-6-10-20(18)26(21)24/h3-13H,1-2H3.
What are the key properties of 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide has a molecular weight of 359.45 g/mol, XLogP of 6.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is sourced from PubChem (CID 59572324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).