5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one

C12H11NO2S — CID 166631783

IUPAC5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=CC(=O)N1C(=O)CCSc2ccccc21
InChIInChI=1S/C12H11NO2S/c1-2-11(14)13-9-5-3-4-6-10(9)16-8-7-12(13)15/h2-6H,1,7-8H2
InChIKeyXRYOWAJCHNUZCO-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.23
Rot. Bonds1

About 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one

5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 166631783) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID166631783
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESC=CC(=O)N1C(=O)CCSc2ccccc21
InChIInChI=1S/C12H11NO2S/c1-2-11(14)13-9-5-3-4-6-10(9)16-8-7-12(13)15/h2-6H,1,7-8H2
InChIKeyXRYOWAJCHNUZCO-UHFFFAOYSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953804
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617915
10-prop-2-enoyl-3,4,4a,10a-tetrahydro-2H-phenothiazin-1-one
CID 177423409
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 6620021
5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70535026
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-[4-[(E)-3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 55500155
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20881576
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20881599
5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617917

Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 166631783) is 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one is C=CC(=O)N1C(=O)CCSc2ccccc21.
What is the InChIKey of 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is XRYOWAJCHNUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-2-11(14)13-9-5-3-4-6-10(9)16-8-7-12(13)15/h2-6H,1,7-8H2.
What are the key properties of 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 233.29 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enoyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 166631783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).