2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole

C16H15ClN2OS — CID 130191277

IUPAC2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(Sc3ccccn3)c2o1
InChIInChI=1S/C16H15ClN2OS/c1-16(2,3)15-19-11-8-7-10(17)14(13(11)20-15)21-12-6-4-5-9-18-12/h4-9H,1-3H3
InChIKeySMTFRACIUSIARO-UHFFFAOYSA-N
MW318.83 g/mol
LogP5.32
Rot. Bonds2

About 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole

2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole (PubChem CID 130191277) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole
PubChem CID130191277
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(Sc3ccccn3)c2o1
InChIInChI=1S/C16H15ClN2OS/c1-16(2,3)15-19-11-8-7-10(17)14(13(11)20-15)21-12-6-4-5-9-18-12/h4-9H,1-3H3
InChIKeySMTFRACIUSIARO-UHFFFAOYSA-N
XLogP5.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.83
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155510664
2-(5-Chloro-2-pyridinyl)-5-ethylsulfonyl-1,3-benzoxazole
CID 53238370
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-benzoxazole
CID 8105266
6-chloro-2-[(1E,3E)-4-pyridin-2-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155540657
2-[Difluoro(2-pyridylsulfanyl)methyl]-1,3-benzoxazole
CID 391716
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1,3-benzoxazole
CID 901056
2-(3-Chloropyridin-4-yl)-5-(trifluoromethylthio)benzoxazole
CID 66880941
6-Chloro-2-(3-ethylsulfanylpyridin-2-yl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 90338144
2-Tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole
CID 118540359
2-Tert-butyl-6-chloro-7-(2-fluoropropan-2-ylsulfonyl)-1,3-benzoxazole
CID 118540377
2-tert-butyl-6-chloro-7-[(3R,4R)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole
CID 118540389
2-tert-butyl-6-chloro-7-[(3R,4S)-4-fluorooxolan-3-yl]sulfanyl-1,3-benzoxazole
CID 118540392

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole (CID 130191277) is 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(Sc3ccccn3)c2o1.
What is the InChIKey of 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole?
The InChIKey is SMTFRACIUSIARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-16(2,3)15-19-11-8-7-10(17)14(13(11)20-15)21-12-6-4-5-9-18-12/h4-9H,1-3H3.
What are the key properties of 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole?
2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole has a molecular weight of 318.83 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-7-pyridin-2-ylsulfanyl-1,3-benzoxazole is sourced from PubChem (CID 130191277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).