4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one

C11H11NO3S — CID 90090022

IUPAC4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one
SMILESCC(=O)N1C(=O)CSc2cc(CO)ccc21
InChIInChI=1S/C11H11NO3S/c1-7(14)12-9-3-2-8(5-13)4-10(9)16-6-11(12)15/h2-4,13H,5-6H2,1H3
InChIKeyMEEWZVJQUUKFGB-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.16
Rot. Bonds1

About 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one

4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one (PubChem CID 90090022) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one
PubChem CID90090022
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one
SMILESCC(=O)N1C(=O)CSc2cc(CO)ccc21
InChIInChI=1S/C11H11NO3S/c1-7(14)12-9-3-2-8(5-13)4-10(9)16-6-11(12)15/h2-4,13H,5-6H2,1H3
InChIKeyMEEWZVJQUUKFGB-UHFFFAOYSA-N
XLogP1.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one (CID 90090022) is 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one is CC(=O)N1C(=O)CSc2cc(CO)ccc21.
What is the InChIKey of 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one?
The InChIKey is MEEWZVJQUUKFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-7(14)12-9-3-2-8(5-13)4-10(9)16-6-11(12)15/h2-4,13H,5-6H2,1H3.
What are the key properties of 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one?
4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one has a molecular weight of 237.28 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-7-(hydroxymethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 90090022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).