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

C14H18FNO4S — CID 146223563

IUPACethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)CN(C(C)(C)C)S2(=O)=O
InChIInChI=1S/C14H18FNO4S/c1-5-20-13(17)10-7-12-9(6-11(10)15)8-16(14(2,3)4)21(12,18)19/h6-7H,5,8H2,1-4H3
InChIKeyHXWJPIRBHISKNG-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.31
Rot. Bonds2

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

ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate (PubChem CID 146223563) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
PubChem CID146223563
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Nameethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cc1F)CN(C(C)(C)C)S2(=O)=O
InChIInChI=1S/C14H18FNO4S/c1-5-20-13(17)10-7-12-9(6-11(10)15)8-16(14(2,3)4)21(12,18)19/h6-7H,5,8H2,1-4H3
InChIKeyHXWJPIRBHISKNG-UHFFFAOYSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate (CID 146223563) is ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate is CCOC(=O)c1cc2c(cc1F)CN(C(C)(C)C)S2(=O)=O.
What is the InChIKey of ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The InChIKey is HXWJPIRBHISKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-5-20-13(17)10-7-12-9(6-11(10)15)8-16(14(2,3)4)21(12,18)19/h6-7H,5,8H2,1-4H3.
What are the key properties of ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 146223563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).