2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide

C11H13N3O2S — CID 23057172

IUPAC2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
SMILESNNC(=O)CN1C(=O)CCSc2ccccc21
InChIInChI=1S/C11H13N3O2S/c12-13-10(15)7-14-8-3-1-2-4-9(8)17-6-5-11(14)16/h1-4H,5-7,12H2,(H,13,15)
InChIKeyRQFFLMFMUIEUNN-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.51
Rot. Bonds2

About 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide

2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide (PubChem CID 23057172) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide.

Molecular Properties

Compound Name2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
PubChem CID23057172
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
SMILESNNC(=O)CN1C(=O)CCSc2ccccc21
InChIInChI=1S/C11H13N3O2S/c12-13-10(15)7-14-8-3-1-2-4-9(8)17-6-5-11(14)16/h1-4H,5-7,12H2,(H,13,15)
InChIKeyRQFFLMFMUIEUNN-UHFFFAOYSA-N
XLogP0.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide?
The IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide (CID 23057172) is 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide.
What is the SMILES notation for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide?
The canonical SMILES for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide is NNC(=O)CN1C(=O)CCSc2ccccc21.
What is the InChIKey of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide?
The InChIKey is RQFFLMFMUIEUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-13-10(15)7-14-8-3-1-2-4-9(8)17-6-5-11(14)16/h1-4H,5-7,12H2,(H,13,15).
What are the key properties of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide?
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide has a molecular weight of 251.31 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide is sourced from PubChem (CID 23057172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).