2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid

C13H17NO2S — CID 84634414

IUPAC2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
SMILESCc1cc2c(cc1C)SC(CC(=O)O)C(C)N2
InChIInChI=1S/C13H17NO2S/c1-7-4-10-12(5-8(7)2)17-11(6-13(15)16)9(3)14-10/h4-5,9,11,14H,6H2,1-3H3,(H,15,16)
InChIKeyMRRBOZWTBHSWHF-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.05
Rot. Bonds2

About 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid

2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid (PubChem CID 84634414) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
PubChem CID84634414
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
SMILESCc1cc2c(cc1C)SC(CC(=O)O)C(C)N2
InChIInChI=1S/C13H17NO2S/c1-7-4-10-12(5-8(7)2)17-11(6-13(15)16)9(3)14-10/h4-5,9,11,14H,6H2,1-3H3,(H,15,16)
InChIKeyMRRBOZWTBHSWHF-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid?
The IUPAC name of 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid (CID 84634414) is 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid?
The canonical SMILES for 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid is Cc1cc2c(cc1C)SC(CC(=O)O)C(C)N2.
What is the InChIKey of 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid?
The InChIKey is MRRBOZWTBHSWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-7-4-10-12(5-8(7)2)17-11(6-13(15)16)9(3)14-10/h4-5,9,11,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid?
2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid has a molecular weight of 251.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid is sourced from PubChem (CID 84634414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).