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

C13H6ClF3N2OS — CID 129048569

IUPAC2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESFC(F)(F)Sc1ccc2oc(-c3ncccc3Cl)nc2c1
InChIInChI=1S/C13H6ClF3N2OS/c14-8-2-1-5-18-11(8)12-19-9-6-7(21-13(15,16)17)3-4-10(9)20-12/h1-6H
InChIKeyIXGWJIHUZMMRDL-UHFFFAOYSA-N
MW330.72 g/mol
LogP5.16
Rot. Bonds2

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

2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (PubChem CID 129048569) has the molecular formula C13H6ClF3N2OS and a molecular weight of 330.72 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
PubChem CID129048569
Molecular FormulaC13H6ClF3N2OS
Molecular Weight330.72 g/mol
Exact Mass329.98
IUPAC Name2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
SMILESFC(F)(F)Sc1ccc2oc(-c3ncccc3Cl)nc2c1
InChIInChI=1S/C13H6ClF3N2OS/c14-8-2-1-5-18-11(8)12-19-9-6-7(21-13(15,16)17)3-4-10(9)20-12/h1-6H
InChIKeyIXGWJIHUZMMRDL-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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Related Compounds

CID 167506627
CID 167506627
2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118820889
2-(difluoromethyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118826188
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 52919908
N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine
CID 144676962
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
2-[7-(4-chlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 155738775
2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 154691907
3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
CID 142370720
3-chloro-2-(trifluoromethylsulfanyl)pyridine
CID 75406416
6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 76955661
2-(3-fluorophenyl)-5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]sulfanyl]-1,3-benzoxazole
CID 141112890

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole (CID 129048569) is 2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is FC(F)(F)Sc1ccc2oc(-c3ncccc3Cl)nc2c1.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
The InChIKey is IXGWJIHUZMMRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N2OS/c14-8-2-1-5-18-11(8)12-19-9-6-7(21-13(15,16)17)3-4-10(9)20-12/h1-6H.
What are the key properties of 2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole?
2-(3-chloro-2-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-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 129048569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).