4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide

C20H14N2O4S — CID 25190091

IUPAC4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(C2=Nc3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H14N2O4S/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)27(25,26)18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23)
InChIKeyOVBWRBDRXSUSFN-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.12
Rot. Bonds2

About 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide

4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide (PubChem CID 25190091) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide.

Molecular Properties

Compound Name4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide
PubChem CID25190091
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(C2=Nc3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H14N2O4S/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)27(25,26)18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23)
InChIKeyOVBWRBDRXSUSFN-UHFFFAOYSA-N
XLogP3.12
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide?
The IUPAC name of 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide (CID 25190091) is 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide.
What is the SMILES notation for 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide?
The canonical SMILES for 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide is O=C(NO)c1ccc(C2=Nc3ccccc3S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide?
The InChIKey is OVBWRBDRXSUSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)27(25,26)18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23).
What are the key properties of 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide?
4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide has a molecular weight of 378.41 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,11-dioxobenzo[b][1,4]benzothiazepin-6-yl)-N-hydroxybenzamide is sourced from PubChem (CID 25190091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).