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

C14H11BrFNO3S — CID 153457833

IUPAC3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2cc(F)c(Br)cc2S1(=O)=O
InChIInChI=1S/C14H11BrFNO3S/c1-17-12-5-3-2-4-8(12)14(18)9-6-11(16)10(15)7-13(9)21(17,19)20/h2-7,14,18H,1H3
InChIKeyLVUCGGWCTJGSKS-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.81
Rot. Bonds

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

3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol (PubChem CID 153457833) has the molecular formula C14H11BrFNO3S and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol.

Molecular Properties

Compound Name3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
PubChem CID153457833
Molecular FormulaC14H11BrFNO3S
Molecular Weight372.22 g/mol
Exact Mass370.96
IUPAC Name3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol
SMILESCN1c2ccccc2C(O)c2cc(F)c(Br)cc2S1(=O)=O
InChIInChI=1S/C14H11BrFNO3S/c1-17-12-5-3-2-4-8(12)14(18)9-6-11(16)10(15)7-13(9)21(17,19)20/h2-7,14,18H,1H3
InChIKeyLVUCGGWCTJGSKS-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The IUPAC name of 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol (CID 153457833) is 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol.
What is the SMILES notation for 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The canonical SMILES for 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol is CN1c2ccccc2C(O)c2cc(F)c(Br)cc2S1(=O)=O.
What is the InChIKey of 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
The InChIKey is LVUCGGWCTJGSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3S/c1-17-12-5-3-2-4-8(12)14(18)9-6-11(16)10(15)7-13(9)21(17,19)20/h2-7,14,18H,1H3.
What are the key properties of 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol?
3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol has a molecular weight of 372.22 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-ol is sourced from PubChem (CID 153457833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).