2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole

C45H27N3O2S2 — CID 141102858

IUPAC2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole
SMILESC1=CC(c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4o3)cc(-c3cc4ccccc4o3)c2-c2cc3ccccc3s2)Sc2ccccc21
InChIInChI=1S/C45H27N3O2S2/c1-7-17-34-27(12-1)23-36(49-34)29-25-30(45-48-33-16-6-8-18-35(33)50-45)42(44-46-31-14-4-5-15-32(31)47-44)43(39-22-21-26-11-2-9-19-37(26)51-39)41(29)40-24-28-13-3-10-20-38(28)52-40/h1-25,39H,(H,46,47)
InChIKeyKVFMEJAWVWMBBK-UHFFFAOYSA-N
MW705.86 g/mol
LogP13.19
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 141102858) has the molecular formula C45H27N3O2S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole
PubChem CID141102858
Molecular FormulaC45H27N3O2S2
Molecular Weight705.86 g/mol
Exact Mass705.15
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole
SMILESC1=CC(c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4o3)cc(-c3cc4ccccc4o3)c2-c2cc3ccccc3s2)Sc2ccccc21
InChIInChI=1S/C45H27N3O2S2/c1-7-17-34-27(12-1)23-36(49-34)29-25-30(45-48-33-16-6-8-18-35(33)50-45)42(44-46-31-14-4-5-15-32(31)47-44)43(39-22-21-26-11-2-9-19-37(26)51-39)41(29)40-24-28-13-3-10-20-38(28)52-40/h1-25,39H,(H,46,47)
InChIKeyKVFMEJAWVWMBBK-UHFFFAOYSA-N
XLogP13.19
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 513.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(1-benzofuran-2-yl)-7-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(2H-isoindol-1-yl)-2-benzothiophen-5-yl]-1H-benzimidazole
CID 53825994
2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole
CID 91045967
3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole
CID 91336443
2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole
CID 140981320
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
CID 140991667
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)phenyl]-1H-benzimidazole
CID 141005014
6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one
CID 141015826
2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141036240
4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole
CID 141050981
2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141069858
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(triazin-4-yl)-1,3-benzoxazole
CID 141085177
5-(1-benzofuran-2-yl)-2,4-bis(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-1,3-benzoxazole
CID 141128669

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole (CID 141102858) is 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole is C1=CC(c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4o3)cc(-c3cc4ccccc4o3)c2-c2cc3ccccc3s2)Sc2ccccc21.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is KVFMEJAWVWMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O2S2/c1-7-17-34-27(12-1)23-36(49-34)29-25-30(45-48-33-16-6-8-18-35(33)50-45)42(44-46-31-14-4-5-15-32(31)47-44)43(39-22-21-26-11-2-9-19-37(26)51-39)41(29)40-24-28-13-3-10-20-38(28)52-40/h1-25,39H,(H,46,47).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole?
2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 705.86 g/mol, XLogP of 13.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-3-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141102858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).