3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one

C15H12BrNO2S — CID 175724112

IUPAC3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one
SMILESCCN1Sc2cc(Br)c(O)cc2C(=O)c2ccccc21
InChIInChI=1S/C15H12BrNO2S/c1-2-17-12-6-4-3-5-9(12)15(19)10-7-13(18)11(16)8-14(10)20-17/h3-8,18H,2H2,1H3
InChIKeyHHHSBPDWFJAVLY-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.23
Rot. Bonds1

About 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one

3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one (PubChem CID 175724112) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one.

Molecular Properties

Compound Name3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one
PubChem CID175724112
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one
SMILESCCN1Sc2cc(Br)c(O)cc2C(=O)c2ccccc21
InChIInChI=1S/C15H12BrNO2S/c1-2-17-12-6-4-3-5-9(12)15(19)10-7-13(18)11(16)8-14(10)20-17/h3-8,18H,2H2,1H3
InChIKeyHHHSBPDWFJAVLY-UHFFFAOYSA-N
XLogP4.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one?
The IUPAC name of 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one (CID 175724112) is 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one.
What is the SMILES notation for 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one?
The canonical SMILES for 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one is CCN1Sc2cc(Br)c(O)cc2C(=O)c2ccccc21.
What is the InChIKey of 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one?
The InChIKey is HHHSBPDWFJAVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-2-17-12-6-4-3-5-9(12)15(19)10-7-13(18)11(16)8-14(10)20-17/h3-8,18H,2H2,1H3.
What are the key properties of 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one?
3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one has a molecular weight of 350.24 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-ethyl-2-hydroxybenzo[c][1,2]benzothiazepin-11-one is sourced from PubChem (CID 175724112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).