(11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol

C14H12BrNO3S — CID 146442300

IUPAC(11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccccc2[C@H](O)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C14H12BrNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3/t14-/m0/s1
InChIKeyOWALKJREJJENSI-AWEZNQCLSA-N
MW354.23 g/mol
LogP2.67
Rot. Bonds

About (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol

(11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol (PubChem CID 146442300) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol.

Molecular Properties

Compound Name(11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
PubChem CID146442300
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name(11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccccc2[C@H](O)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C14H12BrNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3/t14-/m0/s1
InChIKeyOWALKJREJJENSI-AWEZNQCLSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The IUPAC name of (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol (CID 146442300) is (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol.
What is the SMILES notation for (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The canonical SMILES for (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol is CN1c2ccccc2[C@H](O)c2ccc(Br)cc2S1(=O)=O.
What is the InChIKey of (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The InChIKey is OWALKJREJJENSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-16-12-5-3-2-4-10(12)14(17)11-7-6-9(15)8-13(11)20(16,18)19/h2-8,14,17H,1H3/t14-/m0/s1.
What are the key properties of (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
(11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol has a molecular weight of 354.23 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol is sourced from PubChem (CID 146442300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).