5H-1,5-benzothiazepin-4-one;oxalic acid

C11H9NO5S — CID 160948654

IUPAC5H-1,5-benzothiazepin-4-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1C=CSc2ccccc2N1
InChIInChI=1S/C9H7NOS.C2H2O4/c11-9-5-6-12-8-4-2-1-3-7(8)10-9;3-1(4)2(5)6/h1-6H,(H,10,11);(H,3,4)(H,5,6)
InChIKeySVLOYCDHGOCWFP-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.40
Rot. Bonds

About 5H-1,5-benzothiazepin-4-one;oxalic acid

5H-1,5-benzothiazepin-4-one;oxalic acid (PubChem CID 160948654) has the molecular formula C11H9NO5S and a molecular weight of 267.26 g/mol. Its IUPAC name is 5H-1,5-benzothiazepin-4-one;oxalic acid.

Molecular Properties

Compound Name5H-1,5-benzothiazepin-4-one;oxalic acid
PubChem CID160948654
Molecular FormulaC11H9NO5S
Molecular Weight267.26 g/mol
Exact Mass267.02
IUPAC Name5H-1,5-benzothiazepin-4-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1C=CSc2ccccc2N1
InChIInChI=1S/C9H7NOS.C2H2O4/c11-9-5-6-12-8-4-2-1-3-7(8)10-9;3-1(4)2(5)6/h1-6H,(H,10,11);(H,3,4)(H,5,6)
InChIKeySVLOYCDHGOCWFP-UHFFFAOYSA-N
XLogP1.40
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
CID 4738066
diphenylmethanone;10H-phenothiazine
CID 175143888
4H-1,4-benzothiazine
CID 12805862
3-amino-5H-1,5-benzothiazepin-4-one
CID 70506908
ethylcarbamic acid;10H-phenothiazine
CID 57349508
11H-benzo[c][1,5]benzothiazocine-6,12-dione
CID 134879076
2,2-dimethyl-4H-1,4-benzothiazin-3-one
CID 13293492
boric acid;10H-phenothiazine
CID 159987394
10H-phenothiazine-2-carboxylic acid;hydrochloride
CID 142625462
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 595813

Frequently Asked Questions

What is the IUPAC name of 5H-1,5-benzothiazepin-4-one;oxalic acid?
The IUPAC name of 5H-1,5-benzothiazepin-4-one;oxalic acid (CID 160948654) is 5H-1,5-benzothiazepin-4-one;oxalic acid.
What is the SMILES notation for 5H-1,5-benzothiazepin-4-one;oxalic acid?
The canonical SMILES for 5H-1,5-benzothiazepin-4-one;oxalic acid is O=C(O)C(=O)O.O=C1C=CSc2ccccc2N1.
What is the InChIKey of 5H-1,5-benzothiazepin-4-one;oxalic acid?
The InChIKey is SVLOYCDHGOCWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS.C2H2O4/c11-9-5-6-12-8-4-2-1-3-7(8)10-9;3-1(4)2(5)6/h1-6H,(H,10,11);(H,3,4)(H,5,6).
What are the key properties of 5H-1,5-benzothiazepin-4-one;oxalic acid?
5H-1,5-benzothiazepin-4-one;oxalic acid has a molecular weight of 267.26 g/mol, XLogP of 1.40, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,5-benzothiazepin-4-one;oxalic acid is sourced from PubChem (CID 160948654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).