7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole

C14H8BrF3N2OS — CID 150446069

IUPAC7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole
SMILESCc1nc2c(Oc3ccc(C(F)(F)F)nc3)ccc(Br)c2s1
InChIInChI=1S/C14H8BrF3N2OS/c1-7-20-12-10(4-3-9(15)13(12)22-7)21-8-2-5-11(19-6-8)14(16,17)18/h2-6H,1H3
InChIKeyHMUCLWCRYOKTRJ-UHFFFAOYSA-N
MW389.20 g/mol
LogP5.57
Rot. Bonds2

About 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole

7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole (PubChem CID 150446069) has the molecular formula C14H8BrF3N2OS and a molecular weight of 389.20 g/mol. Its IUPAC name is 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole.

Molecular Properties

Compound Name7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole
PubChem CID150446069
Molecular FormulaC14H8BrF3N2OS
Molecular Weight389.20 g/mol
Exact Mass387.95
IUPAC Name7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole
SMILESCc1nc2c(Oc3ccc(C(F)(F)F)nc3)ccc(Br)c2s1
InChIInChI=1S/C14H8BrF3N2OS/c1-7-20-12-10(4-3-9(15)13(12)22-7)21-8-2-5-11(19-6-8)14(16,17)18/h2-6H,1H3
InChIKeyHMUCLWCRYOKTRJ-UHFFFAOYSA-N
XLogP5.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole?
The IUPAC name of 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole (CID 150446069) is 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole.
What is the SMILES notation for 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole?
The canonical SMILES for 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole is Cc1nc2c(Oc3ccc(C(F)(F)F)nc3)ccc(Br)c2s1.
What is the InChIKey of 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole?
The InChIKey is HMUCLWCRYOKTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2OS/c1-7-20-12-10(4-3-9(15)13(12)22-7)21-8-2-5-11(19-6-8)14(16,17)18/h2-6H,1H3.
What are the key properties of 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole?
7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole has a molecular weight of 389.20 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazole is sourced from PubChem (CID 150446069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).