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

C16H14FNO3S — CID 11616710

IUPAC5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)c(OC)c1OC
InChIInChI=1S/C16H14FNO3S/c1-19-12-6-5-10(14(20-2)15(12)21-3)16-18-11-8-9(17)4-7-13(11)22-16/h4-8H,1-3H3
InChIKeyLBEGBAUBNCDDCC-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.13
Rot. Bonds4

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

5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole (PubChem CID 11616710) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole
PubChem CID11616710
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)c(OC)c1OC
InChIInChI=1S/C16H14FNO3S/c1-19-12-6-5-10(14(20-2)15(12)21-3)16-18-11-8-9(17)4-7-13(11)22-16/h4-8H,1-3H3
InChIKeyLBEGBAUBNCDDCC-UHFFFAOYSA-N
XLogP4.13
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole (CID 11616710) is 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole is COc1ccc(-c2nc3cc(F)ccc3s2)c(OC)c1OC.
What is the InChIKey of 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole?
The InChIKey is LBEGBAUBNCDDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c1-19-12-6-5-10(14(20-2)15(12)21-3)16-18-11-8-9(17)4-7-13(11)22-16/h4-8H,1-3H3.
What are the key properties of 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole?
5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole has a molecular weight of 319.36 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2,3,4-trimethoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 11616710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).