3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid

C13H17NO4S — CID 84643251

IUPAC3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
SMILESCc1ccc2c(c1)S(=O)(=O)CC(C)N2CCC(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-3-4-11-12(7-9)19(17,18)8-10(2)14(11)6-5-13(15)16/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyBMEIHFFFYBFXET-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.45
Rot. Bonds3

About 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid

3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84643251) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
PubChem CID84643251
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
SMILESCc1ccc2c(c1)S(=O)(=O)CC(C)N2CCC(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-3-4-11-12(7-9)19(17,18)8-10(2)14(11)6-5-13(15)16/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyBMEIHFFFYBFXET-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid with MolForge

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Related Compounds

3-(5-bromo-3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646997
3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid
CID 22056786
2-amino-1-(3,6-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)ethanone
CID 84640784
3-(5-bromo-7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646884
3-(7-methyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
CID 82142835
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
3-(7-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
CID 84635293
3-(5-bromo-2,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646998
4-(2,6-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoic acid
CID 84642602
7-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
CID 84637578
3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propanoic acid
CID 117203843
(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625297

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid (CID 84643251) is 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid is Cc1ccc2c(c1)S(=O)(=O)CC(C)N2CCC(=O)O.
What is the InChIKey of 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is BMEIHFFFYBFXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-3-4-11-12(7-9)19(17,18)8-10(2)14(11)6-5-13(15)16/h3-4,7,10H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid?
3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84643251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).