1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid

C10H11NO4S — CID 115098802

IUPAC1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)CCCN2
InChIInChI=1S/C10H11NO4S/c12-10(13)7-2-3-8-9(6-7)16(14,15)5-1-4-11-8/h2-3,6,11H,1,4-5H2,(H,12,13)
InChIKeyXSEROPHSWGZYGJ-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.97
Rot. Bonds1

About 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid

1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid (PubChem CID 115098802) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
PubChem CID115098802
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)CCCN2
InChIInChI=1S/C10H11NO4S/c12-10(13)7-2-3-8-9(6-7)16(14,15)5-1-4-11-8/h2-3,6,11H,1,4-5H2,(H,12,13)
InChIKeyXSEROPHSWGZYGJ-UHFFFAOYSA-N
XLogP0.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
CID 115096119
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
1,2,3,4-tetrahydroquinoline-6-carboxylic acid;hydrochloride
CID 50988785
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid
CID 115098598
7-iodo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 105357326
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
CID 83825577
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
7-(4-tert-butylphenyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 126652824
1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096257
7-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84621580
5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxylic acid
CID 15896268

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid?
The IUPAC name of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid (CID 115098802) is 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)CCCN2.
What is the InChIKey of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid?
The InChIKey is XSEROPHSWGZYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(13)7-2-3-8-9(6-7)16(14,15)5-1-4-11-8/h2-3,6,11H,1,4-5H2,(H,12,13).
What are the key properties of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid?
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid is sourced from PubChem (CID 115098802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).