6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole

C20H15FN2S — CID 118437809

IUPAC6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCc1cc(-c2ncccc2-c2ccc3ncsc3c2)c(C)cc1F
InChIInChI=1S/C20H15FN2S/c1-12-9-17(21)13(2)8-16(12)20-15(4-3-7-22-20)14-5-6-18-19(10-14)24-11-23-18/h3-11H,1-2H3
InChIKeyBYIPUEBYWMKYHO-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.78
Rot. Bonds2

About 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole

6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 118437809) has the molecular formula C20H15FN2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID118437809
Molecular FormulaC20H15FN2S
Molecular Weight334.42 g/mol
Exact Mass334.09
IUPAC Name6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESCc1cc(-c2ncccc2-c2ccc3ncsc3c2)c(C)cc1F
InChIInChI=1S/C20H15FN2S/c1-12-9-17(21)13(2)8-16(12)20-15(4-3-7-22-20)14-5-6-18-19(10-14)24-11-23-18/h3-11H,1-2H3
InChIKeyBYIPUEBYWMKYHO-UHFFFAOYSA-N
XLogP5.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole (CID 118437809) is 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole is Cc1cc(-c2ncccc2-c2ccc3ncsc3c2)c(C)cc1F.
What is the InChIKey of 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is BYIPUEBYWMKYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2S/c1-12-9-17(21)13(2)8-16(12)20-15(4-3-7-22-20)14-5-6-18-19(10-14)24-11-23-18/h3-11H,1-2H3.
What are the key properties of 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole?
6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 334.42 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluoro-2,5-dimethylphenyl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 118437809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).