methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate

C15H19NO3S — CID 69261510

IUPACmethyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C(C(C)C)Sc2ccccc21
InChIInChI=1S/C15H19NO3S/c1-10(2)14-15(18)16(9-8-13(17)19-3)11-6-4-5-7-12(11)20-14/h4-7,10,14H,8-9H2,1-3H3
InChIKeyGMHKTOHZHXAPCY-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.71
Rot. Bonds4

About methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate

methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate (PubChem CID 69261510) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate
PubChem CID69261510
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namemethyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C(C(C)C)Sc2ccccc21
InChIInChI=1S/C15H19NO3S/c1-10(2)14-15(18)16(9-8-13(17)19-3)11-6-4-5-7-12(11)20-14/h4-7,10,14H,8-9H2,1-3H3
InChIKeyGMHKTOHZHXAPCY-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate (CID 69261510) is methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate is COC(=O)CCN1C(=O)C(C(C)C)Sc2ccccc21.
What is the InChIKey of methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is GMHKTOHZHXAPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(2)14-15(18)16(9-8-13(17)19-3)11-6-4-5-7-12(11)20-14/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate?
methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 293.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxo-2-propan-2-yl-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 69261510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).