6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one

C9H10N2O2S — CID 116939665

IUPAC6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
SMILESNC(O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C9H10N2O2S/c10-9(13)5-1-2-7-6(3-5)11-8(12)4-14-7/h1-3,9,13H,4,10H2,(H,11,12)
InChIKeyMIZLJASHHDULND-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.68
Rot. Bonds1

About 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one

6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 116939665) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
PubChem CID116939665
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
SMILESNC(O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C9H10N2O2S/c10-9(13)5-1-2-7-6(3-5)11-8(12)4-14-7/h1-3,9,13H,4,10H2,(H,11,12)
InChIKeyMIZLJASHHDULND-UHFFFAOYSA-N
XLogP0.68
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116939513
6-[amino(hydrazinyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116947486
6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one
CID 116830535
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
CID 116859817
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
6-[1-(dimethylamino)-2-hydroxyethyl]-4H-1,4-benzothiazin-3-one
CID 116857284
2-amino-2-(3-oxo-4H-1,4-benzothiazin-7-yl)acetic acid
CID 116994382
6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 116835522
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
2-amino-N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]propanamide
CID 115152395

Frequently Asked Questions

What is the IUPAC name of 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one (CID 116939665) is 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one is NC(O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is MIZLJASHHDULND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-9(13)5-1-2-7-6(3-5)11-8(12)4-14-7/h1-3,9,13H,4,10H2,(H,11,12).
What are the key properties of 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one?
6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 210.26 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116939665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).