2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid

C13H17NO2S — CID 84634398

IUPAC2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESCc1ccc(C)c2c1SCC(CC(=O)O)N2C
InChIInChI=1S/C13H17NO2S/c1-8-4-5-9(2)13-12(8)14(3)10(7-17-13)6-11(15)16/h4-5,10H,6-7H2,1-3H3,(H,15,16)
InChIKeyYFXPMNAUWKSAMB-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.69
Rot. Bonds2

About 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid

2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid (PubChem CID 84634398) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
PubChem CID84634398
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESCc1ccc(C)c2c1SCC(CC(=O)O)N2C
InChIInChI=1S/C13H17NO2S/c1-8-4-5-9(2)13-12(8)14(3)10(7-17-13)6-11(15)16/h4-5,10H,6-7H2,1-3H3,(H,15,16)
InChIKeyYFXPMNAUWKSAMB-UHFFFAOYSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid (CID 84634398) is 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid is Cc1ccc(C)c2c1SCC(CC(=O)O)N2C.
What is the InChIKey of 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The InChIKey is YFXPMNAUWKSAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8-4-5-9(2)13-12(8)14(3)10(7-17-13)6-11(15)16/h4-5,10H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid has a molecular weight of 251.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,8-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 84634398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).