5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid

C12H13NO6S — CID 116814423

IUPAC5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C12H13NO6S/c14-11(15)8-5-9(12(16)17)7-10(6-8)13-3-1-2-4-20(13,18)19/h5-7H,1-4H2,(H,14,15)(H,16,17)
InChIKeyFZYNPFBZFZFBHK-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.01
Rot. Bonds3

About 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid

5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 116814423) has the molecular formula C12H13NO6S and a molecular weight of 299.30 g/mol. Its IUPAC name is 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID116814423
Molecular FormulaC12H13NO6S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C12H13NO6S/c14-11(15)8-5-9(12(16)17)7-10(6-8)13-3-1-2-4-20(13,18)19/h5-7H,1-4H2,(H,14,15)(H,16,17)
InChIKeyFZYNPFBZFZFBHK-UHFFFAOYSA-N
XLogP1.01
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,1-dioxothiazinan-2-yl)-5-iodobenzoic acid
CID 112750124
5-(1,1-dioxothiazinan-2-yl)pyridine-3-carboxylic acid
CID 116814447
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
4-(1,1-dioxothiazinan-2-yl)-3-fluorobenzoic acid
CID 116814448
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
4-(1,1-dioxothiazinan-2-yl)aniline
CID 16642506
tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate
CID 154077112
2-[4-(1,1-dioxothiazinan-2-yl)phenyl]acetic acid
CID 82514494
methyl 3-cyclopent-3-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69358817
5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
3-(1,1-dioxothiazinan-2-yl)-N-(2-hydroxy-2-methylpropyl)benzamide
CID 110306771

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid (CID 116814423) is 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is FZYNPFBZFZFBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S/c14-11(15)8-5-9(12(16)17)7-10(6-8)13-3-1-2-4-20(13,18)19/h5-7H,1-4H2,(H,14,15)(H,16,17).
What are the key properties of 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid?
5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 116814423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).