2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid

C12H15NO3S — CID 84634947

IUPAC2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
SMILESCOc1cccc2c1NC(C)C(CC(=O)O)S2
InChIInChI=1S/C12H15NO3S/c1-7-10(6-11(14)15)17-9-5-3-4-8(16-2)12(9)13-7/h3-5,7,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyKZIIGVCMAWHXAU-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.44
Rot. Bonds3

About 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid

2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid (PubChem CID 84634947) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
PubChem CID84634947
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
SMILESCOc1cccc2c1NC(C)C(CC(=O)O)S2
InChIInChI=1S/C12H15NO3S/c1-7-10(6-11(14)15)17-9-5-3-4-8(16-2)12(9)13-7/h3-5,7,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyKZIIGVCMAWHXAU-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
CID 84640483
5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 84623658
2-(3,6,7-trimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid
CID 84634414
2-(5-methoxy-1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)acetic acid
CID 84628079
3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117199032
2-(5-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
CID 84634945
2-(5-bromo-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine
CID 84643694
2-(5-chloro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
CID 84641689
5-methoxy-4H-1,2,4-benzothiadiazin-3-one
CID 91261539
2-[2-(2-methoxyphenyl)cyclohexyl]acetic acid
CID 66651942
2-(4-methoxy-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 82276657
3-(aminomethyl)-7-methoxy-1,3-dihydroindol-2-one
CID 82075718

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid?
The IUPAC name of 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid (CID 84634947) is 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid?
The canonical SMILES for 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid is COc1cccc2c1NC(C)C(CC(=O)O)S2.
What is the InChIKey of 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid?
The InChIKey is KZIIGVCMAWHXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-7-10(6-11(14)15)17-9-5-3-4-8(16-2)12(9)13-7/h3-5,7,10,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid?
2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid has a molecular weight of 253.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetic acid is sourced from PubChem (CID 84634947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).