7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid

C17H24N2O7S — CID 24835421

IUPAC7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid
SMILESCCC(C)NCC(O)COc1ccc2c(c1)SCC(=O)N2.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O3S.C2H2O4/c1-3-10(2)16-7-11(18)8-20-12-4-5-13-14(6-12)21-9-15(19)17-13;3-1(4)2(5)6/h4-6,10-11,16,18H,3,7-9H2,1-2H3,(H,17,19);(H,3,4)(H,5,6)
InChIKeyXVWPQVQSYQEFTA-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.01
Rot. Bonds7

About 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid

7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid (PubChem CID 24835421) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid.

Molecular Properties

Compound Name7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid
PubChem CID24835421
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid
SMILESCCC(C)NCC(O)COc1ccc2c(c1)SCC(=O)N2.O=C(O)C(=O)O
InChIInChI=1S/C15H22N2O3S.C2H2O4/c1-3-10(2)16-7-11(18)8-20-12-4-5-13-14(6-12)21-9-15(19)17-13;3-1(4)2(5)6/h4-6,10-11,16,18H,3,7-9H2,1-2H3,(H,17,19);(H,3,4)(H,5,6)
InChIKeyXVWPQVQSYQEFTA-UHFFFAOYSA-N
XLogP1.01
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.01
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-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid?
The IUPAC name of 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid (CID 24835421) is 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid.
What is the SMILES notation for 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid?
The canonical SMILES for 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid is CCC(C)NCC(O)COc1ccc2c(c1)SCC(=O)N2.O=C(O)C(=O)O.
What is the InChIKey of 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid?
The InChIKey is XVWPQVQSYQEFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.C2H2O4/c1-3-10(2)16-7-11(18)8-20-12-4-5-13-14(6-12)21-9-15(19)17-13;3-1(4)2(5)6/h4-6,10-11,16,18H,3,7-9H2,1-2H3,(H,17,19);(H,3,4)(H,5,6).
What are the key properties of 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid?
7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid has a molecular weight of 400.45 g/mol, XLogP of 1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(butan-2-ylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one;oxalic acid is sourced from PubChem (CID 24835421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).