3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid

C14H14N2O2S — CID 59928108

IUPAC3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid
SMILESO=C(O)CCN1c2ccncc2SC2C=CC=CC21
InChIInChI=1S/C14H14N2O2S/c17-14(18)6-8-16-10-3-1-2-4-12(10)19-13-9-15-7-5-11(13)16/h1-5,7,9-10,12H,6,8H2,(H,17,18)
InChIKeyCFKKEWQMCHSECF-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.33
Rot. Bonds3

About 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid

3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid (PubChem CID 59928108) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid
PubChem CID59928108
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid
SMILESO=C(O)CCN1c2ccncc2SC2C=CC=CC21
InChIInChI=1S/C14H14N2O2S/c17-14(18)6-8-16-10-3-1-2-4-12(10)19-13-9-15-7-5-11(13)16/h1-5,7,9-10,12H,6,8H2,(H,17,18)
InChIKeyCFKKEWQMCHSECF-UHFFFAOYSA-N
XLogP2.33
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid?
The IUPAC name of 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid (CID 59928108) is 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid.
What is the SMILES notation for 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid?
The canonical SMILES for 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid is O=C(O)CCN1c2ccncc2SC2C=CC=CC21.
What is the InChIKey of 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid?
The InChIKey is CFKKEWQMCHSECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-14(18)6-8-16-10-3-1-2-4-12(10)19-13-9-15-7-5-11(13)16/h1-5,7,9-10,12H,6,8H2,(H,17,18).
What are the key properties of 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid?
3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid has a molecular weight of 274.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5a,9a-dihydropyrido[3,4-b][1,4]benzothiazin-5-yl)propanoic acid is sourced from PubChem (CID 59928108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).