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

C14H10BrNO4S — CID 146442298

IUPAC3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one
SMILESCN1c2ccccc2C(=O)c2cc(O)c(Br)cc2S1(=O)=O
InChIInChI=1S/C14H10BrNO4S/c1-16-11-5-3-2-4-8(11)14(18)9-6-12(17)10(15)7-13(9)21(16,19)20/h2-7,17H,1H3
InChIKeyPUDIQCADGURABA-UHFFFAOYSA-N
MW368.21 g/mol
LogP2.52
Rot. Bonds

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

3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one (PubChem CID 146442298) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one.

Molecular Properties

Compound Name3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one
PubChem CID146442298
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one
SMILESCN1c2ccccc2C(=O)c2cc(O)c(Br)cc2S1(=O)=O
InChIInChI=1S/C14H10BrNO4S/c1-16-11-5-3-2-4-8(11)14(18)9-6-12(17)10(15)7-13(9)21(16,19)20/h2-7,17H,1H3
InChIKeyPUDIQCADGURABA-UHFFFAOYSA-N
XLogP2.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one?
The IUPAC name of 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one (CID 146442298) is 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one.
What is the SMILES notation for 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one?
The canonical SMILES for 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one is CN1c2ccccc2C(=O)c2cc(O)c(Br)cc2S1(=O)=O.
What is the InChIKey of 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one?
The InChIKey is PUDIQCADGURABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4S/c1-16-11-5-3-2-4-8(11)14(18)9-6-12(17)10(15)7-13(9)21(16,19)20/h2-7,17H,1H3.
What are the key properties of 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one?
3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one has a molecular weight of 368.21 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazepin-11-one is sourced from PubChem (CID 146442298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).