7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid

C16H22N2O7S — CID 24835411

IUPAC7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid
SMILESCC(C)NCC(O)COc1ccc2c(c1)SCC(=O)N2.O=C(O)C(=O)O
InChIInChI=1S/C14H20N2O3S.C2H2O4/c1-9(2)15-6-10(17)7-19-11-3-4-12-13(5-11)20-8-14(18)16-12;3-1(4)2(5)6/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18);(H,3,4)(H,5,6)
InChIKeyKHPWCQHGEULCCG-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.62
Rot. Bonds6

About 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid

7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid (PubChem CID 24835411) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid.

Molecular Properties

Compound Name7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid
PubChem CID24835411
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid
SMILESCC(C)NCC(O)COc1ccc2c(c1)SCC(=O)N2.O=C(O)C(=O)O
InChIInChI=1S/C14H20N2O3S.C2H2O4/c1-9(2)15-6-10(17)7-19-11-3-4-12-13(5-11)20-8-14(18)16-12;3-1(4)2(5)6/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18);(H,3,4)(H,5,6)
InChIKeyKHPWCQHGEULCCG-UHFFFAOYSA-N
XLogP0.62
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid?
The IUPAC name of 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid (CID 24835411) is 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid.
What is the SMILES notation for 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid?
The canonical SMILES for 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid is CC(C)NCC(O)COc1ccc2c(c1)SCC(=O)N2.O=C(O)C(=O)O.
What is the InChIKey of 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid?
The InChIKey is KHPWCQHGEULCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S.C2H2O4/c1-9(2)15-6-10(17)7-19-11-3-4-12-13(5-11)20-8-14(18)16-12;3-1(4)2(5)6/h3-5,9-10,15,17H,6-8H2,1-2H3,(H,16,18);(H,3,4)(H,5,6).
What are the key properties of 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid?
7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid has a molecular weight of 386.43 g/mol, XLogP of 0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-1,4-benzothiazin-3-one;oxalic acid is sourced from PubChem (CID 24835411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).