4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

C14H17NO3S — CID 84642602

IUPAC4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)O)CC(C)S2
InChIInChI=1S/C14H17NO3S/c1-9-3-4-12-11(7-9)15(8-10(2)19-12)13(16)5-6-14(17)18/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyMCQGRSURXVSDMC-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.69
Rot. Bonds3

About 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid

4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (PubChem CID 84642602) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
PubChem CID84642602
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)O)CC(C)S2
InChIInChI=1S/C14H17NO3S/c1-9-3-4-12-11(7-9)15(8-10(2)19-12)13(16)5-6-14(17)18/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyMCQGRSURXVSDMC-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid (CID 84642602) is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is Cc1ccc2c(c1)N(C(=O)CCC(=O)O)CC(C)S2.
What is the InChIKey of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
The InChIKey is MCQGRSURXVSDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-3-4-12-11(7-9)15(8-10(2)19-12)13(16)5-6-14(17)18/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid?
4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 84642602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).