2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole

C21H14F3NOS — CID 15346397

IUPAC2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole
SMILESCc1ccc(Oc2nc3ccccc3s2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H14F3NOS/c1-13-9-10-18(26-20-25-17-7-2-3-8-19(17)27-20)16(11-13)14-5-4-6-15(12-14)21(22,23)24/h2-12H,1H3
InChIKeyWGNLQIOUIDVYAJ-UHFFFAOYSA-N
MW385.41 g/mol
LogP7.08
Rot. Bonds3

About 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole

2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole (PubChem CID 15346397) has the molecular formula C21H14F3NOS and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole
PubChem CID15346397
Molecular FormulaC21H14F3NOS
Molecular Weight385.41 g/mol
Exact Mass385.07
IUPAC Name2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole
SMILESCc1ccc(Oc2nc3ccccc3s2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H14F3NOS/c1-13-9-10-18(26-20-25-17-7-2-3-8-19(17)27-20)16(11-13)14-5-4-6-15(12-14)21(22,23)24/h2-12H,1H3
InChIKeyWGNLQIOUIDVYAJ-UHFFFAOYSA-N
XLogP7.08
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole (CID 15346397) is 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole is Cc1ccc(Oc2nc3ccccc3s2)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole?
The InChIKey is WGNLQIOUIDVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NOS/c1-13-9-10-18(26-20-25-17-7-2-3-8-19(17)27-20)16(11-13)14-5-4-6-15(12-14)21(22,23)24/h2-12H,1H3.
What are the key properties of 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole?
2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole has a molecular weight of 385.41 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 15346397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).