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

C14H9BrFNOS — CID 11674475

IUPAC2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)cc1Br
InChIInChI=1S/C14H9BrFNOS/c1-18-12-4-2-8(6-10(12)15)14-17-11-7-9(16)3-5-13(11)19-14/h2-7H,1H3
InChIKeyDQHYUDIPAZWJGX-UHFFFAOYSA-N
MW338.20 g/mol
LogP4.87
Rot. Bonds2

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

2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole (PubChem CID 11674475) has the molecular formula C14H9BrFNOS and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
PubChem CID11674475
Molecular FormulaC14H9BrFNOS
Molecular Weight338.20 g/mol
Exact Mass336.96
IUPAC Name2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)cc1Br
InChIInChI=1S/C14H9BrFNOS/c1-18-12-4-2-8(6-10(12)15)14-17-11-7-9(16)3-5-13(11)19-14/h2-7H,1H3
InChIKeyDQHYUDIPAZWJGX-UHFFFAOYSA-N
XLogP4.87
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole (CID 11674475) is 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole is COc1ccc(-c2nc3cc(F)ccc3s2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole?
The InChIKey is DQHYUDIPAZWJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNOS/c1-18-12-4-2-8(6-10(12)15)14-17-11-7-9(16)3-5-13(11)19-14/h2-7H,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole?
2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole has a molecular weight of 338.20 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-5-fluoro-1,3-benzothiazole is sourced from PubChem (CID 11674475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).