5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile

C12H6N2OS — CID 126512961

IUPAC5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile
SMILESN#Cc1csc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C12H6N2OS/c13-6-8-5-11(16-7-8)12-14-9-3-1-2-4-10(9)15-12/h1-5,7H
InChIKeyXERFYWJUHOIIAE-UHFFFAOYSA-N
MW226.26 g/mol
LogP3.43
Rot. Bonds1

About 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile

5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile (PubChem CID 126512961) has the molecular formula C12H6N2OS and a molecular weight of 226.26 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile
PubChem CID126512961
Molecular FormulaC12H6N2OS
Molecular Weight226.26 g/mol
Exact Mass226.02
IUPAC Name5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile
SMILESN#Cc1csc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C12H6N2OS/c13-6-8-5-11(16-7-8)12-14-9-3-1-2-4-10(9)15-12/h1-5,7H
InChIKeyXERFYWJUHOIIAE-UHFFFAOYSA-N
XLogP3.43
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
thiophene;2-thiophen-2-yl-1,3-benzoxazole
CID 174523834
2-(1-benzofuran-2-yl)-1,3-benzoxazole
CID 9323121
4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
CID 12624564
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
3-(1,3-benzoxazol-2-yl)bicyclo[4.2.0]octa-1(6),2,4,7-tetraene-7-carbonitrile
CID 21413796
4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile
CID 166850024
4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061612
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile
CID 102818368
2-[4-(1,3-benzoxazol-2-yl)-2-hydroxyphenyl]acetonitrile
CID 10149217

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile (CID 126512961) is 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile is N#Cc1csc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile?
The InChIKey is XERFYWJUHOIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2OS/c13-6-8-5-11(16-7-8)12-14-9-3-1-2-4-10(9)15-12/h1-5,7H.
What are the key properties of 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile?
5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile has a molecular weight of 226.26 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 126512961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).