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

C13H17NO4S — CID 84615350

IUPAC4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
SMILESCC(O)c1ccc2c(c1)SCC(=O)N2CC(O)CO
InChIInChI=1S/C13H17NO4S/c1-8(16)9-2-3-11-12(4-9)19-7-13(18)14(11)5-10(17)6-15/h2-4,8,10,15-17H,5-7H2,1H3
InChIKeyJCNYZRWFZIBOPA-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.53
Rot. Bonds4

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

4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one (PubChem CID 84615350) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
PubChem CID84615350
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one
SMILESCC(O)c1ccc2c(c1)SCC(=O)N2CC(O)CO
InChIInChI=1S/C13H17NO4S/c1-8(16)9-2-3-11-12(4-9)19-7-13(18)14(11)5-10(17)6-15/h2-4,8,10,15-17H,5-7H2,1H3
InChIKeyJCNYZRWFZIBOPA-UHFFFAOYSA-N
XLogP0.53
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The IUPAC name of 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one (CID 84615350) is 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one is CC(O)c1ccc2c(c1)SCC(=O)N2CC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
The InChIKey is JCNYZRWFZIBOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8(16)9-2-3-11-12(4-9)19-7-13(18)14(11)5-10(17)6-15/h2-4,8,10,15-17H,5-7H2,1H3.
What are the key properties of 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one?
4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one has a molecular weight of 283.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)-7-(1-hydroxyethyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).