7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole

C22H12N2O2S — CID 134443654

IUPAC7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole
SMILESc1cc(-c2ccc(-c3cccc4sccc34)c3oncc23)c2ocnc2c1
InChIInChI=1S/C22H12N2O2S/c1-4-16(22-19(5-1)23-12-25-22)14-7-8-17(21-18(14)11-24-26-21)13-3-2-6-20-15(13)9-10-27-20/h1-12H
InChIKeySFZUZBJNYBHHBV-UHFFFAOYSA-N
MW368.42 g/mol
LogP6.52
Rot. Bonds2

About 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole

7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole (PubChem CID 134443654) has the molecular formula C22H12N2O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole
PubChem CID134443654
Molecular FormulaC22H12N2O2S
Molecular Weight368.42 g/mol
Exact Mass368.06
IUPAC Name7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole
SMILESc1cc(-c2ccc(-c3cccc4sccc34)c3oncc23)c2ocnc2c1
InChIInChI=1S/C22H12N2O2S/c1-4-16(22-19(5-1)23-12-25-22)14-7-8-17(21-18(14)11-24-26-21)13-3-2-6-20-15(13)9-10-27-20/h1-12H
InChIKeySFZUZBJNYBHHBV-UHFFFAOYSA-N
XLogP6.52
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole?
The IUPAC name of 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole (CID 134443654) is 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole.
What is the SMILES notation for 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole?
The canonical SMILES for 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole is c1cc(-c2ccc(-c3cccc4sccc34)c3oncc23)c2ocnc2c1.
What is the InChIKey of 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole?
The InChIKey is SFZUZBJNYBHHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O2S/c1-4-16(22-19(5-1)23-12-25-22)14-7-8-17(21-18(14)11-24-26-21)13-3-2-6-20-15(13)9-10-27-20/h1-12H.
What are the key properties of 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole?
7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole has a molecular weight of 368.42 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-4-yl)-4-(1,3-benzoxazol-7-yl)-1,2-benzoxazole is sourced from PubChem (CID 134443654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).