4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one

C13H18N2O2S — CID 115216781

IUPAC4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
SMILESCNc1ccc2c(c1)N(CCCO)C(=O)C(C)S2
InChIInChI=1S/C13H18N2O2S/c1-9-13(17)15(6-3-7-16)11-8-10(14-2)4-5-12(11)18-9/h4-5,8-9,14,16H,3,6-7H2,1-2H3
InChIKeyBWYGCCFREBEZBL-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.94
Rot. Bonds4

About 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one

4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one (PubChem CID 115216781) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
PubChem CID115216781
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one
SMILESCNc1ccc2c(c1)N(CCCO)C(=O)C(C)S2
InChIInChI=1S/C13H18N2O2S/c1-9-13(17)15(6-3-7-16)11-8-10(14-2)4-5-12(11)18-9/h4-5,8-9,14,16H,3,6-7H2,1-2H3
InChIKeyBWYGCCFREBEZBL-UHFFFAOYSA-N
XLogP1.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one?
The IUPAC name of 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one (CID 115216781) is 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one is CNc1ccc2c(c1)N(CCCO)C(=O)C(C)S2.
What is the InChIKey of 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one?
The InChIKey is BWYGCCFREBEZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-13(17)15(6-3-7-16)11-8-10(14-2)4-5-12(11)18-9/h4-5,8-9,14,16H,3,6-7H2,1-2H3.
What are the key properties of 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one?
4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one has a molecular weight of 266.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-2-methyl-6-(methylamino)-1,4-benzothiazin-3-one is sourced from PubChem (CID 115216781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).