2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine

C24H17N3O2S — CID 174456497

IUPAC2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine
SMILESC1=Nc2ccccc2OC1C1Sc2ccccc2N=C1C1=Nc2ccccc2CO1
InChIInChI=1S/C24H17N3O2S/c1-2-8-16-15(7-1)14-28-24(27-16)22-23(30-21-12-6-4-10-18(21)26-22)20-13-25-17-9-3-5-11-19(17)29-20/h1-13,20,23H,14H2
InChIKeyZSOUWHCCQYFXNE-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.66
Rot. Bonds2

About 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine

2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine (PubChem CID 174456497) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine.

Molecular Properties

Compound Name2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine
PubChem CID174456497
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC Name2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine
SMILESC1=Nc2ccccc2OC1C1Sc2ccccc2N=C1C1=Nc2ccccc2CO1
InChIInChI=1S/C24H17N3O2S/c1-2-8-16-15(7-1)14-28-24(27-16)22-23(30-21-12-6-4-10-18(21)26-22)20-13-25-17-9-3-5-11-19(17)29-20/h1-13,20,23H,14H2
InChIKeyZSOUWHCCQYFXNE-UHFFFAOYSA-N
XLogP5.66
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine?
The IUPAC name of 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine (CID 174456497) is 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine.
What is the SMILES notation for 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine?
The canonical SMILES for 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine is C1=Nc2ccccc2OC1C1Sc2ccccc2N=C1C1=Nc2ccccc2CO1.
What is the InChIKey of 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine?
The InChIKey is ZSOUWHCCQYFXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c1-2-8-16-15(7-1)14-28-24(27-16)22-23(30-21-12-6-4-10-18(21)26-22)20-13-25-17-9-3-5-11-19(17)29-20/h1-13,20,23H,14H2.
What are the key properties of 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine?
2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine has a molecular weight of 411.49 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2H-1,4-benzoxazin-2-yl)-2H-1,4-benzothiazin-3-yl]-4H-3,1-benzoxazine is sourced from PubChem (CID 174456497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).