2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

C13H6ClF3N2OS — CID 66880941

IUPAC2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESFC(F)(F)Sc1ccc2oc(-c3ccncc3Cl)nc2c1
InChIInChI=1S/C13H6ClF3N2OS/c14-9-6-18-4-3-8(9)12-19-10-5-7(21-13(15,16)17)1-2-11(10)20-12/h1-6H
InChIKeyPSZZVRTZPBFDIP-UHFFFAOYSA-N
MW330.72 g/mol
LogP5.16
Rot. Bonds2

About 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole

2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 66880941) has the molecular formula C13H6ClF3N2OS and a molecular weight of 330.72 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
PubChem CID66880941
Molecular FormulaC13H6ClF3N2OS
Molecular Weight330.72 g/mol
Exact Mass329.98
IUPAC Name2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESFC(F)(F)Sc1ccc2oc(-c3ccncc3Cl)nc2c1
InChIInChI=1S/C13H6ClF3N2OS/c14-9-6-18-4-3-8(9)12-19-10-5-7(21-13(15,16)17)1-2-11(10)20-12/h1-6H
InChIKeyPSZZVRTZPBFDIP-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 66880941) is 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is FC(F)(F)Sc1ccc2oc(-c3ccncc3Cl)nc2c1.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is PSZZVRTZPBFDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2OS/c14-9-6-18-4-3-8(9)12-19-10-5-7(21-13(15,16)17)1-2-11(10)20-12/h1-6H.
What are the key properties of 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole has a molecular weight of 330.72 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 66880941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).