7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine

C21H17NS2 — CID 11393897

IUPAC7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine
SMILESCSc1ccc2c(c1)SC(c1ccccc1)C(c1ccccc1)=N2
InChIInChI=1S/C21H17NS2/c1-23-17-12-13-18-19(14-17)24-21(16-10-6-3-7-11-16)20(22-18)15-8-4-2-5-9-15/h2-14,21H,1H3
InChIKeyZGWIMSLGRMDQRP-UHFFFAOYSA-N
MW347.51 g/mol
LogP6.38
Rot. Bonds3

About 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine

7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine (PubChem CID 11393897) has the molecular formula C21H17NS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine.

Molecular Properties

Compound Name7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine
PubChem CID11393897
Molecular FormulaC21H17NS2
Molecular Weight347.51 g/mol
Exact Mass347.08
IUPAC Name7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine
SMILESCSc1ccc2c(c1)SC(c1ccccc1)C(c1ccccc1)=N2
InChIInChI=1S/C21H17NS2/c1-23-17-12-13-18-19(14-17)24-21(16-10-6-3-7-11-16)20(22-18)15-8-4-2-5-9-15/h2-14,21H,1H3
InChIKeyZGWIMSLGRMDQRP-UHFFFAOYSA-N
XLogP6.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.51
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine?
The IUPAC name of 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine (CID 11393897) is 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine.
What is the SMILES notation for 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine?
The canonical SMILES for 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine is CSc1ccc2c(c1)SC(c1ccccc1)C(c1ccccc1)=N2.
What is the InChIKey of 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine?
The InChIKey is ZGWIMSLGRMDQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS2/c1-23-17-12-13-18-19(14-17)24-21(16-10-6-3-7-11-16)20(22-18)15-8-4-2-5-9-15/h2-14,21H,1H3.
What are the key properties of 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine?
7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine has a molecular weight of 347.51 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine is sourced from PubChem (CID 11393897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).