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

C14H12BrNO3S — CID 140800869

IUPAC1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C14H12BrNO3S/c1-16-11-7-3-2-5-9(11)14(17)13-10(15)6-4-8-12(13)20(16,18)19/h2-8,14,17H,1H3
InChIKeyHBBIHSDTLWQNHK-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.67
Rot. Bonds

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

1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol (PubChem CID 140800869) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol.

Molecular Properties

Compound Name1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
PubChem CID140800869
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C14H12BrNO3S/c1-16-11-7-3-2-5-9(11)14(17)13-10(15)6-4-8-12(13)20(16,18)19/h2-8,14,17H,1H3
InChIKeyHBBIHSDTLWQNHK-UHFFFAOYSA-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 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The IUPAC name of 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol (CID 140800869) is 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol.
What is the SMILES notation for 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The canonical SMILES for 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol is CN1c2ccccc2C(O)c2c(Br)cccc2S1(=O)=O.
What is the InChIKey of 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
The InChIKey is HBBIHSDTLWQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-16-11-7-3-2-5-9(11)14(17)13-10(15)6-4-8-12(13)20(16,18)19/h2-8,14,17H,1H3.
What are the key properties of 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol?
1-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 1-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-ol is sourced from PubChem (CID 140800869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).