2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole

C28H17N3OS — CID 141416468

IUPAC2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2nc3ccccc3[nH]2)c(-c2nc3ccccc3o2)c(-c2cc3ccccc3s2)c1
InChIInChI=1S/C28H17N3OS/c1-6-15-24-17(8-1)16-25(33-24)18-9-7-10-19(27-29-20-11-2-3-12-21(20)30-27)26(18)28-31-22-13-4-5-14-23(22)32-28/h1-16H,(H,29,30)
InChIKeyTXJAXORENHRNKX-UHFFFAOYSA-N
MW443.53 g/mol
LogP7.92
Rot. Bonds3

About 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 141416468) has the molecular formula C28H17N3OS and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole
PubChem CID141416468
Molecular FormulaC28H17N3OS
Molecular Weight443.53 g/mol
Exact Mass443.11
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2nc3ccccc3[nH]2)c(-c2nc3ccccc3o2)c(-c2cc3ccccc3s2)c1
InChIInChI=1S/C28H17N3OS/c1-6-15-24-17(8-1)16-25(33-24)18-9-7-10-19(27-29-20-11-2-3-12-21(20)30-27)26(18)28-31-22-13-4-5-14-23(22)32-28/h1-16H,(H,29,30)
InChIKeyTXJAXORENHRNKX-UHFFFAOYSA-N
XLogP7.92
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 145958597
US10022387, Example 51
CID 122447498
3-(1H-benzimidazol-2-ylamino)-N-(1,3-benzoxazol-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]propanamide
CID 130366094
2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
[amino-[5-[5-[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]furan-2-yl]thiophen-2-yl]methylidene]azanium
CID 172011825
1-(2-Benzimidazolyl)-3-(2-benzoxazolyl)adamantane
CID 12321429
2-[4-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]benzoxazole
CID 102031933
2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]benzoxazole
CID 102031934
1-(2-Benzoxazolyl)-2-(2-benzimidazolyl)benzene
CID 129787345
4-fluoro-N-[2-(furan-2-yl)-3H-benzimidazol-5-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55945092
2-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzoxazole
CID 4347287
4-[2-[2-[2-(1,3-benzoxazol-2-yl)ethenyl]phenyl]-4-[4-(dimethylamino)phenyl]-1H-imidazol-5-yl]-N-methylaniline
CID 54054126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole (CID 141416468) is 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole is c1cc(-c2nc3ccccc3[nH]2)c(-c2nc3ccccc3o2)c(-c2cc3ccccc3s2)c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is TXJAXORENHRNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3OS/c1-6-15-24-17(8-1)16-25(33-24)18-9-7-10-19(27-29-20-11-2-3-12-21(20)30-27)26(18)28-31-22-13-4-5-14-23(22)32-28/h1-16H,(H,29,30).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole?
2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 443.53 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-6-(1-benzothiophen-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141416468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).