2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole

C13H6ClF3N2OS — CID 901056

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole
SMILESFC(F)(F)c1cnc(Sc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C13H6ClF3N2OS/c14-8-5-7(13(15,16)17)6-18-11(8)21-12-19-9-3-1-2-4-10(9)20-12/h1-6H
InChIKeyUOKRCMHBKBVTTL-UHFFFAOYSA-N
MW330.72 g/mol
LogP5.05
Rot. Bonds2

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole (PubChem CID 901056) has the molecular formula C13H6ClF3N2OS and a molecular weight of 330.72 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole
PubChem CID901056
Molecular FormulaC13H6ClF3N2OS
Molecular Weight330.72 g/mol
Exact Mass329.98
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole
SMILESFC(F)(F)c1cnc(Sc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C13H6ClF3N2OS/c14-8-5-7(13(15,16)17)6-18-11(8)21-12-19-9-3-1-2-4-10(9)20-12/h1-6H
InChIKeyUOKRCMHBKBVTTL-UHFFFAOYSA-N
XLogP5.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.72
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole (CID 901056) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole is FC(F)(F)c1cnc(Sc2nc3ccccc3o2)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole?
The InChIKey is UOKRCMHBKBVTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2OS/c14-8-5-7(13(15,16)17)6-18-11(8)21-12-19-9-3-1-2-4-10(9)20-12/h1-6H.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole has a molecular weight of 330.72 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 901056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).