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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Related Compounds

CID 44239570
CID 44239570
CID 16661497
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CID 16661498
CID 16661498
CID 16661649
CID 16661649
CID 16661813
CID 16661813
CID 58857186
CID 58857186
CID 58857200
CID 58857200
CID 58857205
CID 58857205
CID 58857212
CID 58857212
CID 58857251
CID 58857251
CID 58857254
CID 58857254
CID 58857259
CID 58857259

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).