6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol

C11H12BrNO3S — CID 53245328

IUPAC6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol
SMILESC=CCN1c2ccc(Br)cc2C(O)CS1(=O)=O
InChIInChI=1S/C11H12BrNO3S/c1-2-5-13-10-4-3-8(12)6-9(10)11(14)7-17(13,15)16/h2-4,6,11,14H,1,5,7H2
InChIKeyHSZRBNUXCVOWFI-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.82
Rot. Bonds2

About 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol

6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol (PubChem CID 53245328) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol.

Molecular Properties

Compound Name6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol
PubChem CID53245328
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol
SMILESC=CCN1c2ccc(Br)cc2C(O)CS1(=O)=O
InChIInChI=1S/C11H12BrNO3S/c1-2-5-13-10-4-3-8(12)6-9(10)11(14)7-17(13,15)16/h2-4,6,11,14H,1,5,7H2
InChIKeyHSZRBNUXCVOWFI-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol?
The IUPAC name of 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol (CID 53245328) is 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol.
What is the SMILES notation for 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol?
The canonical SMILES for 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol is C=CCN1c2ccc(Br)cc2C(O)CS1(=O)=O.
What is the InChIKey of 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol?
The InChIKey is HSZRBNUXCVOWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-2-5-13-10-4-3-8(12)6-9(10)11(14)7-17(13,15)16/h2-4,6,11,14H,1,5,7H2.
What are the key properties of 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol?
6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol has a molecular weight of 318.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2-dioxo-1-prop-2-enyl-3,4-dihydro-2λ6,1-benzothiazin-4-ol is sourced from PubChem (CID 53245328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).