3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one

C14H10BrNO3S — CID 142431616

IUPAC3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one
SMILESCN1c2ccccc2C(=O)c2cc(O)c(Br)cc2S1=O
InChIInChI=1S/C14H10BrNO3S/c1-16-11-5-3-2-4-8(11)14(18)9-6-12(17)10(15)7-13(9)20(16)19/h2-7,17H,1H3
InChIKeyREBZFPSHBWPUQQ-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.86
Rot. Bonds

About 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one

3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one (PubChem CID 142431616) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one.

Molecular Properties

Compound Name3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one
PubChem CID142431616
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one
SMILESCN1c2ccccc2C(=O)c2cc(O)c(Br)cc2S1=O
InChIInChI=1S/C14H10BrNO3S/c1-16-11-5-3-2-4-8(11)14(18)9-6-12(17)10(15)7-13(9)20(16)19/h2-7,17H,1H3
InChIKeyREBZFPSHBWPUQQ-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one?
The IUPAC name of 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one (CID 142431616) is 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one.
What is the SMILES notation for 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one?
The canonical SMILES for 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one is CN1c2ccccc2C(=O)c2cc(O)c(Br)cc2S1=O.
What is the InChIKey of 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one?
The InChIKey is REBZFPSHBWPUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c1-16-11-5-3-2-4-8(11)14(18)9-6-12(17)10(15)7-13(9)20(16)19/h2-7,17H,1H3.
What are the key properties of 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one?
3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one has a molecular weight of 352.21 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-6-methyl-5-oxobenzo[c][1,2]benzothiazepin-11-one is sourced from PubChem (CID 142431616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).