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

C13H16FNO4S — CID 146223566

IUPACethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)CN(C(C)C)S2(=O)=O
InChIInChI=1S/C13H16FNO4S/c1-4-19-13(16)10-6-12-9(5-11(10)14)7-15(8(2)3)20(12,17)18/h5-6,8H,4,7H2,1-3H3
InChIKeyNYMROJXFCFUPNZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.92
Rot. Bonds3

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

ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate (PubChem CID 146223566) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate
PubChem CID146223566
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Nameethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)CN(C(C)C)S2(=O)=O
InChIInChI=1S/C13H16FNO4S/c1-4-19-13(16)10-6-12-9(5-11(10)14)7-15(8(2)3)20(12,17)18/h5-6,8H,4,7H2,1-3H3
InChIKeyNYMROJXFCFUPNZ-UHFFFAOYSA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate (CID 146223566) is ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate is CCOC(=O)c1cc2c(cc1F)CN(C(C)C)S2(=O)=O.
What is the InChIKey of ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate?
The InChIKey is NYMROJXFCFUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-4-19-13(16)10-6-12-9(5-11(10)14)7-15(8(2)3)20(12,17)18/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate?
ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 146223566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).