2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid

C13H17NO2S — CID 82363870

IUPAC2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESCCCN1c2ccccc2SCC1CC(=O)O
InChIInChI=1S/C13H17NO2S/c1-2-7-14-10(8-13(15)16)9-17-12-6-4-3-5-11(12)14/h3-6,10H,2,7-9H2,1H3,(H,15,16)
InChIKeySTOMWPIOQVSVLY-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.85
Rot. Bonds4

About 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid

2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid (PubChem CID 82363870) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
PubChem CID82363870
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESCCCN1c2ccccc2SCC1CC(=O)O
InChIInChI=1S/C13H17NO2S/c1-2-7-14-10(8-13(15)16)9-17-12-6-4-3-5-11(12)14/h3-6,10H,2,7-9H2,1H3,(H,15,16)
InChIKeySTOMWPIOQVSVLY-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid (CID 82363870) is 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid is CCCN1c2ccccc2SCC1CC(=O)O.
What is the InChIKey of 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The InChIKey is STOMWPIOQVSVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-7-14-10(8-13(15)16)9-17-12-6-4-3-5-11(12)14/h3-6,10H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid has a molecular weight of 251.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 82363870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).