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

C22H17NO3S — CID 59572267

IUPAC6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCOc1cc(C)ccc1N1c2ccccc2S(=O)c2c1oc1ccccc21
InChIInChI=1S/C22H17NO3S/c1-14-11-12-16(19(13-14)25-2)23-17-8-4-6-10-20(17)27(24)21-15-7-3-5-9-18(15)26-22(21)23/h3-13H,1-2H3
InChIKeyPDDGXNPKWOALJW-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.70
Rot. Bonds2

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

6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (PubChem CID 59572267) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.

Molecular Properties

Compound Name6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
PubChem CID59572267
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide
SMILESCOc1cc(C)ccc1N1c2ccccc2S(=O)c2c1oc1ccccc21
InChIInChI=1S/C22H17NO3S/c1-14-11-12-16(19(13-14)25-2)23-17-8-4-6-10-20(17)27(24)21-15-7-3-5-9-18(15)26-22(21)23/h3-13H,1-2H3
InChIKeyPDDGXNPKWOALJW-UHFFFAOYSA-N
XLogP5.70
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The IUPAC name of 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide (CID 59572267) is 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide.
What is the SMILES notation for 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The canonical SMILES for 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is COc1cc(C)ccc1N1c2ccccc2S(=O)c2c1oc1ccccc21.
What is the InChIKey of 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
The InChIKey is PDDGXNPKWOALJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-14-11-12-16(19(13-14)25-2)23-17-8-4-6-10-20(17)27(24)21-15-7-3-5-9-18(15)26-22(21)23/h3-13H,1-2H3.
What are the key properties of 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide?
6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide has a molecular weight of 375.45 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-4-methylphenyl)-[1]benzofuro[3,2-b][1,4]benzothiazine 11-oxide is sourced from PubChem (CID 59572267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).