7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole

C43H27N3O2S2 — CID 173092277

IUPAC7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole
SMILESc1ccc(CSc2ccccc2-c2c(-c3cc4ccccc4s3)c(-c3cc4ccccc4o3)c(-c3nc4ccccc4[nH]3)c3ocnc23)cc1
InChIInChI=1S/C43H27N3O2S2/c1-2-12-26(13-3-1)24-49-35-21-11-6-16-29(35)37-39(36-23-28-15-5-10-20-34(28)50-36)38(33-22-27-14-4-9-19-32(27)48-33)40(42-41(37)44-25-47-42)43-45-30-17-7-8-18-31(30)46-43/h1-23,25H,24H2,(H,45,46)
InChIKeyRMHHBKNMQZPTJC-UHFFFAOYSA-N
MW681.84 g/mol
LogP12.63
Rot. Bonds7

About 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole

7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole (PubChem CID 173092277) has the molecular formula C43H27N3O2S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole
PubChem CID173092277
Molecular FormulaC43H27N3O2S2
Molecular Weight681.84 g/mol
Exact Mass681.15
IUPAC Name7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole
SMILESc1ccc(CSc2ccccc2-c2c(-c3cc4ccccc4s3)c(-c3cc4ccccc4o3)c(-c3nc4ccccc4[nH]3)c3ocnc23)cc1
InChIInChI=1S/C43H27N3O2S2/c1-2-12-26(13-3-1)24-49-35-21-11-6-16-29(35)37-39(36-23-28-15-5-10-20-34(28)50-36)38(33-22-27-14-4-9-19-32(27)48-33)40(42-41(37)44-25-47-42)43-45-30-17-7-8-18-31(30)46-43/h1-23,25H,24H2,(H,45,46)
InChIKeyRMHHBKNMQZPTJC-UHFFFAOYSA-N
XLogP12.63
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole?
The IUPAC name of 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole (CID 173092277) is 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole?
The canonical SMILES for 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole is c1ccc(CSc2ccccc2-c2c(-c3cc4ccccc4s3)c(-c3cc4ccccc4o3)c(-c3nc4ccccc4[nH]3)c3ocnc23)cc1.
What is the InChIKey of 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole?
The InChIKey is RMHHBKNMQZPTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3O2S2/c1-2-12-26(13-3-1)24-49-35-21-11-6-16-29(35)37-39(36-23-28-15-5-10-20-34(28)50-36)38(33-22-27-14-4-9-19-32(27)48-33)40(42-41(37)44-25-47-42)43-45-30-17-7-8-18-31(30)46-43/h1-23,25H,24H2,(H,45,46).
What are the key properties of 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole?
7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole has a molecular weight of 681.84 g/mol, XLogP of 12.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 173092277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).