2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C20H13F3N2OS — CID 66880935

IUPAC2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(-c3ccncc3SCc3ccccc3)nc2c1
InChIInChI=1S/C20H13F3N2OS/c21-20(22,23)14-6-7-17-16(10-14)25-19(26-17)15-8-9-24-11-18(15)27-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyDSRFVTVRUBAXKL-UHFFFAOYSA-N
MW386.40 g/mol
LogP6.20
Rot. Bonds4

About 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66880935) has the molecular formula C20H13F3N2OS and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66880935
Molecular FormulaC20H13F3N2OS
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(-c3ccncc3SCc3ccccc3)nc2c1
InChIInChI=1S/C20H13F3N2OS/c21-20(22,23)14-6-7-17-16(10-14)25-19(26-17)15-8-9-24-11-18(15)27-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyDSRFVTVRUBAXKL-UHFFFAOYSA-N
XLogP6.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 66880935) is 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2oc(-c3ccncc3SCc3ccccc3)nc2c1.
What is the InChIKey of 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is DSRFVTVRUBAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2OS/c21-20(22,23)14-6-7-17-16(10-14)25-19(26-17)15-8-9-24-11-18(15)27-12-13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 386.40 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66880935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).