2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole

C24H14N2O2S — CID 134343933

IUPAC2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cccc3sc(-c4ncco4)cc23)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C24H14N2O2S/c1-2-7-17(23-26-19-9-3-4-10-20(19)28-23)15(6-1)16-8-5-11-21-18(16)14-22(29-21)24-25-12-13-27-24/h1-14H
InChIKeyJSMPLUVLWDEUIU-UHFFFAOYSA-N
MW394.46 g/mol
LogP7.03
Rot. Bonds3

About 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole

2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 134343933) has the molecular formula C24H14N2O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole
PubChem CID134343933
Molecular FormulaC24H14N2O2S
Molecular Weight394.46 g/mol
Exact Mass394.08
IUPAC Name2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cccc3sc(-c4ncco4)cc23)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C24H14N2O2S/c1-2-7-17(23-26-19-9-3-4-10-20(19)28-23)15(6-1)16-8-5-11-21-18(16)14-22(29-21)24-25-12-13-27-24/h1-14H
InChIKeyJSMPLUVLWDEUIU-UHFFFAOYSA-N
XLogP7.03
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole (CID 134343933) is 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2cccc3sc(-c4ncco4)cc23)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is JSMPLUVLWDEUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O2S/c1-2-7-17(23-26-19-9-3-4-10-20(19)28-23)15(6-1)16-8-5-11-21-18(16)14-22(29-21)24-25-12-13-27-24/h1-14H.
What are the key properties of 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole?
2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 394.46 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-oxazol-2-yl)-1-benzothiophen-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 134343933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).