1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione

C12H13NO3S — CID 58344323

IUPAC1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione
SMILESCC(=O)C(=O)N1CCSc2ccc(O)cc2C1
InChIInChI=1S/C12H13NO3S/c1-8(14)12(16)13-4-5-17-11-3-2-10(15)6-9(11)7-13/h2-3,6,15H,4-5,7H2,1H3
InChIKeyDQXSDVTUFMCOFX-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.42
Rot. Bonds1

About 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione

1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione (PubChem CID 58344323) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione
PubChem CID58344323
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione
SMILESCC(=O)C(=O)N1CCSc2ccc(O)cc2C1
InChIInChI=1S/C12H13NO3S/c1-8(14)12(16)13-4-5-17-11-3-2-10(15)6-9(11)7-13/h2-3,6,15H,4-5,7H2,1H3
InChIKeyDQXSDVTUFMCOFX-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione?
The IUPAC name of 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione (CID 58344323) is 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione.
What is the SMILES notation for 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione?
The canonical SMILES for 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione is CC(=O)C(=O)N1CCSc2ccc(O)cc2C1.
What is the InChIKey of 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione?
The InChIKey is DQXSDVTUFMCOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8(14)12(16)13-4-5-17-11-3-2-10(15)6-9(11)7-13/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione?
1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione has a molecular weight of 251.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propane-1,2-dione is sourced from PubChem (CID 58344323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).