3-bromo-6-chlorobenzo[b][1,4]benzothiazepine

C13H7BrClNS — CID 58872033

IUPAC3-bromo-6-chlorobenzo[b][1,4]benzothiazepine
SMILESClC1=Nc2cc(Br)ccc2Sc2ccccc21
InChIInChI=1S/C13H7BrClNS/c14-8-5-6-12-10(7-8)16-13(15)9-3-1-2-4-11(9)17-12/h1-7H
InChIKeyORASLMXCXLJKBN-UHFFFAOYSA-N
MW324.63 g/mol
LogP5.23
Rot. Bonds

About 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine

3-bromo-6-chlorobenzo[b][1,4]benzothiazepine (PubChem CID 58872033) has the molecular formula C13H7BrClNS and a molecular weight of 324.63 g/mol. Its IUPAC name is 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name3-bromo-6-chlorobenzo[b][1,4]benzothiazepine
PubChem CID58872033
Molecular FormulaC13H7BrClNS
Molecular Weight324.63 g/mol
Exact Mass322.92
IUPAC Name3-bromo-6-chlorobenzo[b][1,4]benzothiazepine
SMILESClC1=Nc2cc(Br)ccc2Sc2ccccc21
InChIInChI=1S/C13H7BrClNS/c14-8-5-6-12-10(7-8)16-13(15)9-3-1-2-4-11(9)17-12/h1-7H
InChIKeyORASLMXCXLJKBN-UHFFFAOYSA-N
XLogP5.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.63
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine?
The IUPAC name of 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine (CID 58872033) is 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine?
The canonical SMILES for 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine is ClC1=Nc2cc(Br)ccc2Sc2ccccc21.
What is the InChIKey of 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine?
The InChIKey is ORASLMXCXLJKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNS/c14-8-5-6-12-10(7-8)16-13(15)9-3-1-2-4-11(9)17-12/h1-7H.
What are the key properties of 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine?
3-bromo-6-chlorobenzo[b][1,4]benzothiazepine has a molecular weight of 324.63 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chlorobenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 58872033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).