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

C11H13NO3S — CID 84629451

IUPAC2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
SMILESCOc1ccc2c(c1)NC(CC(=O)O)CS2
InChIInChI=1S/C11H13NO3S/c1-15-8-2-3-10-9(5-8)12-7(6-16-10)4-11(13)14/h2-3,5,7,12H,4,6H2,1H3,(H,13,14)
InChIKeyQFCNVGPFIADLKA-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.06
Rot. Bonds3

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

2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid (PubChem CID 84629451) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
PubChem CID84629451
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid
SMILESCOc1ccc2c(c1)NC(CC(=O)O)CS2
InChIInChI=1S/C11H13NO3S/c1-15-8-2-3-10-9(5-8)12-7(6-16-10)4-11(13)14/h2-3,5,7,12H,4,6H2,1H3,(H,13,14)
InChIKeyQFCNVGPFIADLKA-UHFFFAOYSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
CID 84634962
[(2R)-7-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methanol
CID 130625960
7-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 84620843
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202458
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84640451
(6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)methanol
CID 84624949
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
2-(5-methoxy-2,3-dihydro-1H-indol-2-yl)acetaldehyde
CID 112710978
2-[(3R)-7-methoxy-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 170699545
methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate
CID 40560266

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid (CID 84629451) is 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid is COc1ccc2c(c1)NC(CC(=O)O)CS2.
What is the InChIKey of 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid?
The InChIKey is QFCNVGPFIADLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-8-2-3-10-9(5-8)12-7(6-16-10)4-11(13)14/h2-3,5,7,12H,4,6H2,1H3,(H,13,14).
What are the key properties of 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid?
2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid has a molecular weight of 239.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 84629451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).