ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate

C11H10BrNO3S — CID 90743664

IUPACethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2cc(Br)ccc2NC1=O
InChIInChI=1S/C11H10BrNO3S/c1-2-16-11(15)9-10(14)13-7-4-3-6(12)5-8(7)17-9/h3-5,9H,2H2,1H3,(H,13,14)
InChIKeyFVEOQVLUXUQBGC-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.42
Rot. Bonds2

About ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate

ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 90743664) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate
PubChem CID90743664
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Nameethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2cc(Br)ccc2NC1=O
InChIInChI=1S/C11H10BrNO3S/c1-2-16-11(15)9-10(14)13-7-4-3-6(12)5-8(7)17-9/h3-5,9H,2H2,1H3,(H,13,14)
InChIKeyFVEOQVLUXUQBGC-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate (CID 90743664) is ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1Sc2cc(Br)ccc2NC1=O.
What is the InChIKey of ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is FVEOQVLUXUQBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c1-2-16-11(15)9-10(14)13-7-4-3-6(12)5-8(7)17-9/h3-5,9H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate?
ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3-oxo-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 90743664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).