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

C28H34N2O2S — CID 143892102

IUPAC4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane
SMILESCC.CC.CC1CC1.O=C(NO)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C20H14N2O2S.C4H8.2C2H6/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;1-4-2-3-4;2*1-2/h1-12,24H,(H,22,23);4H,2-3H2,1H3;2*1-2H3
InChIKeyXIPSSGWYGVKHIS-UHFFFAOYSA-N
MW462.66 g/mol
LogP7.91
Rot. Bonds2

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

4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane (PubChem CID 143892102) has the molecular formula C28H34N2O2S and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane.

Molecular Properties

Compound Name4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane
PubChem CID143892102
Molecular FormulaC28H34N2O2S
Molecular Weight462.66 g/mol
Exact Mass462.23
IUPAC Name4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane
SMILESCC.CC.CC1CC1.O=C(NO)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C20H14N2O2S.C4H8.2C2H6/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;1-4-2-3-4;2*1-2/h1-12,24H,(H,22,23);4H,2-3H2,1H3;2*1-2H3
InChIKeyXIPSSGWYGVKHIS-UHFFFAOYSA-N
XLogP7.91
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 57.91
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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Frequently Asked Questions

What is the IUPAC name of 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane?
The IUPAC name of 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane (CID 143892102) is 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane.
What is the SMILES notation for 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane?
The canonical SMILES for 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane is CC.CC.CC1CC1.O=C(NO)c1ccc(C2=Nc3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane?
The InChIKey is XIPSSGWYGVKHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S.C4H8.2C2H6/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;1-4-2-3-4;2*1-2/h1-12,24H,(H,22,23);4H,2-3H2,1H3;2*1-2H3.
What are the key properties of 4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane?
4-benzo[b][1,4]benzothiazepin-6-yl-N-hydroxybenzamide;ethane;methylcyclopropane has a molecular weight of 462.66 g/mol, XLogP of 7.91, 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;ethane;methylcyclopropane is sourced from PubChem (CID 143892102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).