4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one

C19H18N2O3S — CID 51205452

IUPAC4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C19H18N2O3S/c22-18(21-11-12-25-17-8-4-2-6-15(17)21)9-10-20-14-5-1-3-7-16(14)24-13-19(20)23/h1-8H,9-13H2
InChIKeyJYJNJKHAUAAPCJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.94
Rot. Bonds3

About 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one

4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 51205452) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID51205452
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C19H18N2O3S/c22-18(21-11-12-25-17-8-4-2-6-15(17)21)9-10-20-14-5-1-3-7-16(14)24-13-19(20)23/h1-8H,9-13H2
InChIKeyJYJNJKHAUAAPCJ-UHFFFAOYSA-N
XLogP2.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120816015
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 51239658
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one (CID 51205452) is 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is JYJNJKHAUAAPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c22-18(21-11-12-25-17-8-4-2-6-15(17)21)9-10-20-14-5-1-3-7-16(14)24-13-19(20)23/h1-8H,9-13H2.
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 354.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 51205452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).