ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate

C11H12FNO4S — CID 146223515

IUPACethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)CN(C)S2(=O)=O
InChIInChI=1S/C11H12FNO4S/c1-3-17-11(14)8-5-10-7(4-9(8)12)6-13(2)18(10,15)16/h4-5H,3,6H2,1-2H3
InChIKeyQAYWVTMZFBBZQD-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.14
Rot. Bonds2

About ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate

ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate (PubChem CID 146223515) has the molecular formula C11H12FNO4S and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
PubChem CID146223515
Molecular FormulaC11H12FNO4S
Molecular Weight273.29 g/mol
Exact Mass273.05
IUPAC Nameethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)CN(C)S2(=O)=O
InChIInChI=1S/C11H12FNO4S/c1-3-17-11(14)8-5-10-7(4-9(8)12)6-13(2)18(10,15)16/h4-5H,3,6H2,1-2H3
InChIKeyQAYWVTMZFBBZQD-UHFFFAOYSA-N
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate (CID 146223515) is ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate is CCOC(=O)c1cc2c(cc1F)CN(C)S2(=O)=O.
What is the InChIKey of ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The InChIKey is QAYWVTMZFBBZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-3-17-11(14)8-5-10-7(4-9(8)12)6-13(2)18(10,15)16/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-methyl-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 146223515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).