2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole

C18H12N2OS — CID 91529212

IUPAC2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole
SMILESc1cc(Sc2ccncc2)cc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C18H12N2OS/c1-2-7-17-16(6-1)20-18(21-17)13-4-3-5-15(12-13)22-14-8-10-19-11-9-14/h1-12H
InChIKeyNEOXEEFTKKXFDO-UHFFFAOYSA-N
MW304.37 g/mol
LogP5.04
Rot. Bonds3

About 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole

2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole (PubChem CID 91529212) has the molecular formula C18H12N2OS and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole
PubChem CID91529212
Molecular FormulaC18H12N2OS
Molecular Weight304.37 g/mol
Exact Mass304.07
IUPAC Name2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole
SMILESc1cc(Sc2ccncc2)cc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C18H12N2OS/c1-2-7-17-16(6-1)20-18(21-17)13-4-3-5-15(12-13)22-14-8-10-19-11-9-14/h1-12H
InChIKeyNEOXEEFTKKXFDO-UHFFFAOYSA-N
XLogP5.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole (CID 91529212) is 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole is c1cc(Sc2ccncc2)cc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole?
The InChIKey is NEOXEEFTKKXFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2OS/c1-2-7-17-16(6-1)20-18(21-17)13-4-3-5-15(12-13)22-14-8-10-19-11-9-14/h1-12H.
What are the key properties of 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole?
2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole has a molecular weight of 304.37 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyridin-4-ylsulfanylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 91529212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).