3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid

C14H19NO2S — CID 84639990

IUPAC3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid
SMILESCc1ccc2c(c1C)N(C)C(CCC(=O)O)CS2
InChIInChI=1S/C14H19NO2S/c1-9-4-6-12-14(10(9)2)15(3)11(8-18-12)5-7-13(16)17/h4,6,11H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyKGZDNVOXFVWWEO-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.08
Rot. Bonds3

About 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid

3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid (PubChem CID 84639990) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid
PubChem CID84639990
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid
SMILESCc1ccc2c(c1C)N(C)C(CCC(=O)O)CS2
InChIInChI=1S/C14H19NO2S/c1-9-4-6-12-14(10(9)2)15(3)11(8-18-12)5-7-13(16)17/h4,6,11H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyKGZDNVOXFVWWEO-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid?
The IUPAC name of 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid (CID 84639990) is 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid?
The canonical SMILES for 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid is Cc1ccc2c(c1C)N(C)C(CCC(=O)O)CS2.
What is the InChIKey of 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid?
The InChIKey is KGZDNVOXFVWWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9-4-6-12-14(10(9)2)15(3)11(8-18-12)5-7-13(16)17/h4,6,11H,5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid?
3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid has a molecular weight of 265.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid is sourced from PubChem (CID 84639990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).