2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole

C17H16FNO2S — CID 11666845

IUPAC2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole
SMILESCCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OCC
InChIInChI=1S/C17H16FNO2S/c1-3-20-14-7-5-11(9-15(14)21-4-2)17-19-13-10-12(18)6-8-16(13)22-17/h5-10H,3-4H2,1-2H3
InChIKeyIEJLMOCXDYGNFV-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.90
Rot. Bonds5

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

2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole (PubChem CID 11666845) has the molecular formula C17H16FNO2S and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole
PubChem CID11666845
Molecular FormulaC17H16FNO2S
Molecular Weight317.39 g/mol
Exact Mass317.09
IUPAC Name2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole
SMILESCCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OCC
InChIInChI=1S/C17H16FNO2S/c1-3-20-14-7-5-11(9-15(14)21-4-2)17-19-13-10-12(18)6-8-16(13)22-17/h5-10H,3-4H2,1-2H3
InChIKeyIEJLMOCXDYGNFV-UHFFFAOYSA-N
XLogP4.90
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole (CID 11666845) is 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole is CCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole?
The InChIKey is IEJLMOCXDYGNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2S/c1-3-20-14-7-5-11(9-15(14)21-4-2)17-19-13-10-12(18)6-8-16(13)22-17/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole?
2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole has a molecular weight of 317.39 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-5-fluoro-1,3-benzothiazole is sourced from PubChem (CID 11666845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).