1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid

C10H9NO5S — CID 83825577

IUPAC1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
SMILESO=C1CCS(=O)(=O)c2ccc(C(=O)O)cc2N1
InChIInChI=1S/C10H9NO5S/c12-9-3-4-17(15,16)8-2-1-6(10(13)14)5-7(8)11-9/h1-2,5H,3-4H2,(H,11,12)(H,13,14)
InChIKeyHPAXRUDKNYWAHO-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.50
Rot. Bonds1

About 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid

1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid (PubChem CID 83825577) has the molecular formula C10H9NO5S and a molecular weight of 255.25 g/mol. Its IUPAC name is 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid.

Molecular Properties

Compound Name1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
PubChem CID83825577
Molecular FormulaC10H9NO5S
Molecular Weight255.25 g/mol
Exact Mass255.02
IUPAC Name1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
SMILESO=C1CCS(=O)(=O)c2ccc(C(=O)O)cc2N1
InChIInChI=1S/C10H9NO5S/c12-9-3-4-17(15,16)8-2-1-6(10(13)14)5-7(8)11-9/h1-2,5H,3-4H2,(H,11,12)(H,13,14)
InChIKeyHPAXRUDKNYWAHO-UHFFFAOYSA-N
XLogP0.50
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 174157323
1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096257
8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
CID 105357096
piperidine-2,6-dione;terephthalic acid
CID 175551012
1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
CID 115096119
3,9-dioxo-5,7-dithia-2,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
CID 135130797
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
CID 115098802
4-fluorobenzoic acid;pyrrolidine-2,5-dione
CID 174629603
3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096352
1,1,3-trioxo-1-benzothiophene-5-carboxylic acid
CID 58443115
4-methylidene-10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxylic acid
CID 146719584

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid?
The IUPAC name of 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid (CID 83825577) is 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid.
What is the SMILES notation for 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid?
The canonical SMILES for 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid is O=C1CCS(=O)(=O)c2ccc(C(=O)O)cc2N1.
What is the InChIKey of 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid?
The InChIKey is HPAXRUDKNYWAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5S/c12-9-3-4-17(15,16)8-2-1-6(10(13)14)5-7(8)11-9/h1-2,5H,3-4H2,(H,11,12)(H,13,14).
What are the key properties of 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid?
1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid is sourced from PubChem (CID 83825577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).