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

C12H15NO3S — CID 84634962

IUPAC2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESCOc1ccc2c(c1)N(C)C(CC(=O)O)CS2
InChIInChI=1S/C12H15NO3S/c1-13-8(5-12(14)15)7-17-11-4-3-9(16-2)6-10(11)13/h3-4,6,8H,5,7H2,1-2H3,(H,14,15)
InChIKeyCACLRNVWFSPZSB-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.08
Rot. Bonds3

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

2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid (PubChem CID 84634962) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
PubChem CID84634962
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid
SMILESCOc1ccc2c(c1)N(C)C(CC(=O)O)CS2
InChIInChI=1S/C12H15NO3S/c1-13-8(5-12(14)15)7-17-11-4-3-9(16-2)6-10(11)13/h3-4,6,8H,5,7H2,1-2H3,(H,14,15)
InChIKeyCACLRNVWFSPZSB-UHFFFAOYSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid (CID 84634962) is 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid is COc1ccc2c(c1)N(C)C(CC(=O)O)CS2.
What is the InChIKey of 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
The InChIKey is CACLRNVWFSPZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13-8(5-12(14)15)7-17-11-4-3-9(16-2)6-10(11)13/h3-4,6,8H,5,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid?
2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid has a molecular weight of 253.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 84634962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).