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

C14H9F3N2OS — CID 66879594

IUPAC2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C14H9F3N2OS/c1-21-12-7-18-5-4-9(12)13-19-10-6-8(14(15,16)17)2-3-11(10)20-13/h2-7H,1H3
InChIKeyVFFAGHUKNAOKQB-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.63
Rot. Bonds2

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

2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66879594) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66879594
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C14H9F3N2OS/c1-21-12-7-18-5-4-9(12)13-19-10-6-8(14(15,16)17)2-3-11(10)20-13/h2-7H,1H3
InChIKeyVFFAGHUKNAOKQB-UHFFFAOYSA-N
XLogP4.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2E)-2-(1,3-benzoxazol-2-yl)-3-(pyridin-4-yl)prop-2-enenitrile
CID 5927487
6-Methyl-2-pyridin-2-yl-benzooxazole
CID 646454
4-[4-(4-Fluoro-phenyl)-2-(4-methylsulfanyl-phenyl)-oxazol-5-yl]-pyridine
CID 21704177
2-(Pyridin-4-yl)-1,3-benzoxazole
CID 16804
Oxazosulfyl
CID 90258515
N-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]-2-thiophenecarboxamide
CID 714050
2-butyl-N-methyl-N-[1-(2-pyridinyl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24791130
2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028138
N-[(5-ethyl-2-pyridinyl)methyl]-2-(3-fluorophenyl)-N-methyl-1,3-benzoxazole-5-carboxamide
CID 42532477
2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155553595
US10865384, Example 5a
CID 21704192
US10035777, Example 93
CID 118864301

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 66879594) is 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CSc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is VFFAGHUKNAOKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c1-21-12-7-18-5-4-9(12)13-19-10-6-8(14(15,16)17)2-3-11(10)20-13/h2-7H,1H3.
What are the key properties of 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 310.30 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66879594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).