ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate

C17H16FNO4S — CID 163380871

IUPACethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(F)cc(OCc3scnc3C)cc12
InChIInChI=1S/C17H16FNO4S/c1-4-21-17(20)15-10(3)23-16-12(15)5-11(6-13(16)18)22-7-14-9(2)19-8-24-14/h5-6,8H,4,7H2,1-3H3
InChIKeyWKIUGRRRSVEOHS-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.40
Rot. Bonds5

About ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate

ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate (PubChem CID 163380871) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate
PubChem CID163380871
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Nameethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(F)cc(OCc3scnc3C)cc12
InChIInChI=1S/C17H16FNO4S/c1-4-21-17(20)15-10(3)23-16-12(15)5-11(6-13(16)18)22-7-14-9(2)19-8-24-14/h5-6,8H,4,7H2,1-3H3
InChIKeyWKIUGRRRSVEOHS-UHFFFAOYSA-N
XLogP4.40
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate (CID 163380871) is ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c(F)cc(OCc3scnc3C)cc12.
What is the InChIKey of ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate?
The InChIKey is WKIUGRRRSVEOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-4-21-17(20)15-10(3)23-16-12(15)5-11(6-13(16)18)22-7-14-9(2)19-8-24-14/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate?
ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 163380871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).