1,2-benzothiazepine-6-carboxylic acid

C10H7NO2S — CID 174200508

IUPAC1,2-benzothiazepine-6-carboxylic acid
SMILESO=C(O)c1cccc2c1C=CC=NS2
InChIInChI=1S/C10H7NO2S/c12-10(13)8-3-1-5-9-7(8)4-2-6-11-14-9/h1-6H,(H,12,13)
InChIKeyXNQDMOIJHFIFPV-UHFFFAOYSA-N
MW205.24 g/mol
LogP2.49
Rot. Bonds1

About 1,2-benzothiazepine-6-carboxylic acid

1,2-benzothiazepine-6-carboxylic acid (PubChem CID 174200508) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 1,2-benzothiazepine-6-carboxylic acid.

Molecular Properties

Compound Name1,2-benzothiazepine-6-carboxylic acid
PubChem CID174200508
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name1,2-benzothiazepine-6-carboxylic acid
SMILESO=C(O)c1cccc2c1C=CC=NS2
InChIInChI=1S/C10H7NO2S/c12-10(13)8-3-1-5-9-7(8)4-2-6-11-14-9/h1-6H,(H,12,13)
InChIKeyXNQDMOIJHFIFPV-UHFFFAOYSA-N
XLogP2.49
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium;1,2-benzothiazepine;hydroxide
CID 157392864
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
carbonoperoxoic acid;phthalic acid
CID 87562877
potassium;sodium;phthalic acid;dihydroxide
CID 69103190
phthalic acid;silicic acid
CID 159320374
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
1-benzazocine-10-carboxylic acid
CID 174417269
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazepine-6-carboxylic acid?
The IUPAC name of 1,2-benzothiazepine-6-carboxylic acid (CID 174200508) is 1,2-benzothiazepine-6-carboxylic acid.
What is the SMILES notation for 1,2-benzothiazepine-6-carboxylic acid?
The canonical SMILES for 1,2-benzothiazepine-6-carboxylic acid is O=C(O)c1cccc2c1C=CC=NS2.
What is the InChIKey of 1,2-benzothiazepine-6-carboxylic acid?
The InChIKey is XNQDMOIJHFIFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c12-10(13)8-3-1-5-9-7(8)4-2-6-11-14-9/h1-6H,(H,12,13).
What are the key properties of 1,2-benzothiazepine-6-carboxylic acid?
1,2-benzothiazepine-6-carboxylic acid has a molecular weight of 205.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazepine-6-carboxylic acid is sourced from PubChem (CID 174200508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).