7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one

C13H15NO4S — CID 84615317

IUPAC7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc2c(c1)SCC(=O)N2CC(O)CO
InChIInChI=1S/C13H15NO4S/c1-8(16)9-2-3-11-12(4-9)19-7-13(18)14(11)5-10(17)6-15/h2-4,10,15,17H,5-7H2,1H3
InChIKeyMHGUGJAKFVVNNI-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.68
Rot. Bonds4

About 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one

7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one (PubChem CID 84615317) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one
PubChem CID84615317
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc2c(c1)SCC(=O)N2CC(O)CO
InChIInChI=1S/C13H15NO4S/c1-8(16)9-2-3-11-12(4-9)19-7-13(18)14(11)5-10(17)6-15/h2-4,10,15,17H,5-7H2,1H3
InChIKeyMHGUGJAKFVVNNI-UHFFFAOYSA-N
XLogP0.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one?
The IUPAC name of 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one (CID 84615317) is 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one is CC(=O)c1ccc2c(c1)SCC(=O)N2CC(O)CO.
What is the InChIKey of 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one?
The InChIKey is MHGUGJAKFVVNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(16)9-2-3-11-12(4-9)19-7-13(18)14(11)5-10(17)6-15/h2-4,10,15,17H,5-7H2,1H3.
What are the key properties of 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one?
7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one has a molecular weight of 281.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-(2,3-dihydroxypropyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).