3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid

C13H17NO4S — CID 84643313

IUPAC3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)NC(CCC(=O)O)CS2(=O)=O
InChIInChI=1S/C13H17NO4S/c1-8-5-9(2)13-11(6-8)14-10(3-4-12(15)16)7-19(13,17)18/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyIEFVIPREFGQBES-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.74
Rot. Bonds3

About 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid

3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid (PubChem CID 84643313) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
PubChem CID84643313
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)NC(CCC(=O)O)CS2(=O)=O
InChIInChI=1S/C13H17NO4S/c1-8-5-9(2)13-11(6-8)14-10(3-4-12(15)16)7-19(13,17)18/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyIEFVIPREFGQBES-UHFFFAOYSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid with MolForge

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Related Compounds

3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
CID 84628133
3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
CID 84646458
(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625306
(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625297
2-(5-methoxy-8-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84643530
3-(5-bromo-7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propan-1-amine
CID 84646424
2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84643266
3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84638868
3,4,6,8-tetramethyl-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84629511
2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628383
4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoic acid
CID 129452228
3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
CID 137349244

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid?
The IUPAC name of 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid (CID 84643313) is 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid?
The canonical SMILES for 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid is Cc1cc(C)c2c(c1)NC(CCC(=O)O)CS2(=O)=O.
What is the InChIKey of 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid?
The InChIKey is IEFVIPREFGQBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8-5-9(2)13-11(6-8)14-10(3-4-12(15)16)7-19(13,17)18/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid?
3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid is sourced from PubChem (CID 84643313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).