6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one

C12H16N2O3S — CID 115122131

IUPAC6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(CNCC(O)CO)cc2N1
InChIInChI=1S/C12H16N2O3S/c15-6-9(16)5-13-4-8-1-2-11-10(3-8)14-12(17)7-18-11/h1-3,9,13,15-16H,4-7H2,(H,14,17)
InChIKeyGEHMUTYFVAZGOR-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.17
Rot. Bonds5

About 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one

6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 115122131) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one
PubChem CID115122131
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(CNCC(O)CO)cc2N1
InChIInChI=1S/C12H16N2O3S/c15-6-9(16)5-13-4-8-1-2-11-10(3-8)14-12(17)7-18-11/h1-3,9,13,15-16H,4-7H2,(H,14,17)
InChIKeyGEHMUTYFVAZGOR-UHFFFAOYSA-N
XLogP0.17
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115196564
2-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]acetamide
CID 115259923
6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115195329
6-[(propan-2-ylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 82476497
6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115197218
1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115192676
methyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784769
N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 110784725
2-amino-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 115152395
3-fluoro-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]benzamide
CID 110784744
6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228287
6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 116835522

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one (CID 115122131) is 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(CNCC(O)CO)cc2N1.
What is the InChIKey of 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is GEHMUTYFVAZGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-6-9(16)5-13-4-8-1-2-11-10(3-8)14-12(17)7-18-11/h1-3,9,13,15-16H,4-7H2,(H,14,17).
What are the key properties of 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one?
6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 268.34 g/mol, XLogP of 0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115122131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).