2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone

C20H20N2O2S2 — CID 43015636

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone
SMILESO=C(C(SC1=Nc2ccccc2CS1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H20N2O2S2/c23-19(22-10-12-24-13-11-22)18(15-6-2-1-3-7-15)26-20-21-17-9-5-4-8-16(17)14-25-20/h1-9,18H,10-14H2
InChIKeyVASPVNFYKSIIIQ-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.25
Rot. Bonds3

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone (PubChem CID 43015636) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone
PubChem CID43015636
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone
SMILESO=C(C(SC1=Nc2ccccc2CS1)c1ccccc1)N1CCOCC1
InChIInChI=1S/C20H20N2O2S2/c23-19(22-10-12-24-13-11-22)18(15-6-2-1-3-7-15)26-20-21-17-9-5-4-8-16(17)14-25-20/h1-9,18H,10-14H2
InChIKeyVASPVNFYKSIIIQ-UHFFFAOYSA-N
XLogP4.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone (CID 43015636) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone is O=C(C(SC1=Nc2ccccc2CS1)c1ccccc1)N1CCOCC1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is VASPVNFYKSIIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c23-19(22-10-12-24-13-11-22)18(15-6-2-1-3-7-15)26-20-21-17-9-5-4-8-16(17)14-25-20/h1-9,18H,10-14H2.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 384.53 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 43015636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).