3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine

C19H11BrClNS — CID 58871953

IUPAC3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine
SMILESClc1ccc(C2=Nc3cc(Br)ccc3Sc3ccccc32)cc1
InChIInChI=1S/C19H11BrClNS/c20-13-7-10-18-16(11-13)22-19(12-5-8-14(21)9-6-12)15-3-1-2-4-17(15)23-18/h1-11H
InChIKeySVKMHJYEVDTZCP-UHFFFAOYSA-N
MW400.73 g/mol
LogP6.74
Rot. Bonds1

About 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine

3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine (PubChem CID 58871953) has the molecular formula C19H11BrClNS and a molecular weight of 400.73 g/mol. Its IUPAC name is 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine
PubChem CID58871953
Molecular FormulaC19H11BrClNS
Molecular Weight400.73 g/mol
Exact Mass398.95
IUPAC Name3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine
SMILESClc1ccc(C2=Nc3cc(Br)ccc3Sc3ccccc32)cc1
InChIInChI=1S/C19H11BrClNS/c20-13-7-10-18-16(11-13)22-19(12-5-8-14(21)9-6-12)15-3-1-2-4-17(15)23-18/h1-11H
InChIKeySVKMHJYEVDTZCP-UHFFFAOYSA-N
XLogP6.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.73
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine (CID 58871953) is 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine is Clc1ccc(C2=Nc3cc(Br)ccc3Sc3ccccc32)cc1.
What is the InChIKey of 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine?
The InChIKey is SVKMHJYEVDTZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClNS/c20-13-7-10-18-16(11-13)22-19(12-5-8-14(21)9-6-12)15-3-1-2-4-17(15)23-18/h1-11H.
What are the key properties of 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine?
3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine has a molecular weight of 400.73 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 58871953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).