2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole

C16H14FNO2S — CID 11558532

IUPAC2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
SMILESCCOc1cc(-c2nc3cc(F)ccc3s2)ccc1OC
InChIInChI=1S/C16H14FNO2S/c1-3-20-14-8-10(4-6-13(14)19-2)16-18-12-9-11(17)5-7-15(12)21-16/h4-9H,3H2,1-2H3
InChIKeyRWYJLCNSDQATPX-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.51
Rot. Bonds4

About 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole

2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole (PubChem CID 11558532) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
PubChem CID11558532
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
SMILESCCOc1cc(-c2nc3cc(F)ccc3s2)ccc1OC
InChIInChI=1S/C16H14FNO2S/c1-3-20-14-8-10(4-6-13(14)19-2)16-18-12-9-11(17)5-7-15(12)21-16/h4-9H,3H2,1-2H3
InChIKeyRWYJLCNSDQATPX-UHFFFAOYSA-N
XLogP4.51
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole (CID 11558532) is 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole is CCOc1cc(-c2nc3cc(F)ccc3s2)ccc1OC.
What is the InChIKey of 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole?
The InChIKey is RWYJLCNSDQATPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c1-3-20-14-8-10(4-6-13(14)19-2)16-18-12-9-11(17)5-7-15(12)21-16/h4-9H,3H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole?
2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole has a molecular weight of 303.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole is sourced from PubChem (CID 11558532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).