1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid

C10H11NO4S — CID 115098598

IUPAC1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid
SMILESO=C(O)c1cccc2c1S(=O)(=O)CCCN2
InChIInChI=1S/C10H11NO4S/c12-10(13)7-3-1-4-8-9(7)16(14,15)6-2-5-11-8/h1,3-4,11H,2,5-6H2,(H,12,13)
InChIKeyXODZUBHEEZRPDE-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.97
Rot. Bonds1

About 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid

1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid (PubChem CID 115098598) 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-9-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid
PubChem CID115098598
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid
SMILESO=C(O)c1cccc2c1S(=O)(=O)CCCN2
InChIInChI=1S/C10H11NO4S/c12-10(13)7-3-1-4-8-9(7)16(14,15)6-2-5-11-8/h1,3-4,11H,2,5-6H2,(H,12,13)
InChIKeyXODZUBHEEZRPDE-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

9-fluoro-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 83821517
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-8-carboxylic acid
CID 115098802
8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 115094955
(1,1-dioxo-1,4-thiazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 104954785
2,2-dioxo-1,3-dihydro-2,1-benzothiazole-4-carboxylic acid
CID 45480245
magnesium;phthalic acid;dichloride
CID 22501626
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763
1-methyl-3,4,5,6-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
CID 117015554
spiro[1,2-dihydroindole-3,1'-cyclobutane]-4-carboxylic acid
CID 139410820
3-oxospiro[1,4-dihydroquinoxaline-2,1'-cycloheptane]-5-carboxylic acid
CID 115544027
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid?
The IUPAC name of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid (CID 115098598) is 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid is O=C(O)c1cccc2c1S(=O)(=O)CCCN2.
What is the InChIKey of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid?
The InChIKey is XODZUBHEEZRPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(13)7-3-1-4-8-9(7)16(14,15)6-2-5-11-8/h1,3-4,11H,2,5-6H2,(H,12,13).
What are the key properties of 1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-carboxylic acid?
1,1-dioxo-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-9-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-9-carboxylic acid is sourced from PubChem (CID 115098598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).