6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one

C17H14N2O3S — CID 32611878

IUPAC6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCOc4ccccc43)cc2N1
InChIInChI=1S/C17H14N2O3S/c20-16-10-23-15-6-5-11(9-12(15)18-16)17(21)19-7-8-22-14-4-2-1-3-13(14)19/h1-6,9H,7-8,10H2,(H,18,20)
InChIKeyPUOHBOSDIMRZPB-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.77
Rot. Bonds1

About 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one

6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one (PubChem CID 32611878) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one
PubChem CID32611878
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCOc4ccccc43)cc2N1
InChIInChI=1S/C17H14N2O3S/c20-16-10-23-15-6-5-11(9-12(15)18-16)17(21)19-7-8-22-14-4-2-1-3-13(14)19/h1-6,9H,7-8,10H2,(H,18,20)
InChIKeyPUOHBOSDIMRZPB-UHFFFAOYSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one (CID 32611878) is 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)N3CCOc4ccccc43)cc2N1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is PUOHBOSDIMRZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-16-10-23-15-6-5-11(9-12(15)18-16)17(21)19-7-8-22-14-4-2-1-3-13(14)19/h1-6,9H,7-8,10H2,(H,18,20).
What are the key properties of 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one?
6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 326.38 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 32611878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).