4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide

C20H14N2O2S — CID 25189452

IUPAC4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C20H14N2O2S/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23)
InChIKeyYXEFCNKYXJOTSM-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.44
Rot. Bonds2

About 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide

4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide (PubChem CID 25189452) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide.

Molecular Properties

Compound Name4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide
PubChem CID25189452
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C20H14N2O2S/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23)
InChIKeyYXEFCNKYXJOTSM-UHFFFAOYSA-N
XLogP4.44
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethoxy-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 16226531
6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871826
N-ethoxy-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871879
6-(3-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871960
N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872041
6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872320
6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872322
6-(2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872360
6-(4-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872384
6-(3-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepin-5-ium-3-carboxamide
CID 143446595
6-(3-Fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine
CID 145482730
6-(4-Fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482894

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide?
The IUPAC name of 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide (CID 25189452) is 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide.
What is the SMILES notation for 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide?
The canonical SMILES for 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide is O=C(NO)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide?
The InChIKey is YXEFCNKYXJOTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23).
What are the key properties of 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide?
4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide has a molecular weight of 346.41 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide is sourced from PubChem (CID 25189452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).