2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole

C42H28F6N2O2S2 — CID 159326036

IUPAC2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc(-c3ccc(OCc4ccccc4)cc3)nc2c1.FC(F)(F)c1ccc2sc(-c3ccc(OCc4ccccc4)cc3)nc2c1
InChIInChI=1S/2C21H14F3NOS/c2*22-21(23,24)16-8-11-19-18(12-16)25-20(27-19)15-6-9-17(10-7-15)26-13-14-4-2-1-3-5-14/h2*1-12H,13H2
InChIKeyLEJLPVLTVGFLON-UHFFFAOYSA-N
MW770.82 g/mol
LogP13.12
Rot. Bonds8

About 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole

2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 159326036) has the molecular formula C42H28F6N2O2S2 and a molecular weight of 770.82 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID159326036
Molecular FormulaC42H28F6N2O2S2
Molecular Weight770.82 g/mol
Exact Mass770.15
IUPAC Name2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc(-c3ccc(OCc4ccccc4)cc3)nc2c1.FC(F)(F)c1ccc2sc(-c3ccc(OCc4ccccc4)cc3)nc2c1
InChIInChI=1S/2C21H14F3NOS/c2*22-21(23,24)16-8-11-19-18(12-16)25-20(27-19)15-6-9-17(10-7-15)26-13-14-4-2-1-3-5-14/h2*1-12H,13H2
InChIKeyLEJLPVLTVGFLON-UHFFFAOYSA-N
XLogP13.12
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.82
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole (CID 159326036) is 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc2sc(-c3ccc(OCc4ccccc4)cc3)nc2c1.FC(F)(F)c1ccc2sc(-c3ccc(OCc4ccccc4)cc3)nc2c1.
What is the InChIKey of 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is LEJLPVLTVGFLON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H14F3NOS/c2*22-21(23,24)16-8-11-19-18(12-16)25-20(27-19)15-6-9-17(10-7-15)26-13-14-4-2-1-3-5-14/h2*1-12H,13H2.
What are the key properties of 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole?
2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 770.82 g/mol, XLogP of 13.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 159326036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).