6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one

C12H16N2O2S — CID 116835522

IUPAC6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
SMILESCNCC(CO)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H16N2O2S/c1-13-5-9(6-15)8-2-3-11-10(4-8)14-12(16)7-17-11/h2-4,9,13,15H,5-7H2,1H3,(H,14,16)
InChIKeySOLRIVSHBPGWCR-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.03
Rot. Bonds4

About 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one

6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 116835522) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
PubChem CID116835522
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
SMILESCNCC(CO)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H16N2O2S/c1-13-5-9(6-15)8-2-3-11-10(4-8)14-12(16)7-17-11/h2-4,9,13,15H,5-7H2,1H3,(H,14,16)
InChIKeySOLRIVSHBPGWCR-UHFFFAOYSA-N
XLogP1.03
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(dimethylamino)-2-hydroxyethyl]-4H-1,4-benzothiazin-3-one
CID 116857284
6-[amino(hydroxy)methyl]-4H-1,4-benzothiazin-3-one
CID 116939665
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
CID 116859817
6-[amino(hydrazinyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116947486
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
6-[methyl(methylaminomethyl)amino]-4H-1,4-benzothiazin-3-one
CID 115226717
6-[amino(sulfanyl)methyl]-4H-1,4-benzothiazin-3-one
CID 116939513
6-(1-amino-2-sulfanylethyl)-4H-1,4-benzothiazin-3-one
CID 116830535
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
6-[(2,3-dihydroxypropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115122131
6-[1-(4-hydroxyphenyl)ethylamino]-4H-1,4-benzothiazin-3-one
CID 43723169

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one (CID 116835522) is 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one is CNCC(CO)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one?
The InChIKey is SOLRIVSHBPGWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13-5-9(6-15)8-2-3-11-10(4-8)14-12(16)7-17-11/h2-4,9,13,15H,5-7H2,1H3,(H,14,16).
What are the key properties of 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one?
6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-3-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116835522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).