2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

C45H27N5O2S2 — CID 141026524

IUPAC2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2c(c1)CCN2c1c(-c2cc3ccccc3o2)c(-c2cc3ccccc3s2)c2nc(-c3nc4ccccc4o3)sc2c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C45H27N5O2S2/c1-7-17-31-25(11-1)21-22-50(31)41-37(34-23-26-12-2-8-18-32(26)51-34)38(36-24-27-13-3-10-20-35(27)53-36)40-42(39(41)43-46-28-14-4-5-15-29(28)47-43)54-45(49-40)44-48-30-16-6-9-19-33(30)52-44/h1-20,23-24H,21-22H2,(H,46,47)
InChIKeyOQBHKCBCPQBOOW-UHFFFAOYSA-N
MW733.88 g/mol
LogP12.64
Rot. Bonds5

About 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (PubChem CID 141026524) has the molecular formula C45H27N5O2S2 and a molecular weight of 733.88 g/mol. Its IUPAC name is 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
PubChem CID141026524
Molecular FormulaC45H27N5O2S2
Molecular Weight733.88 g/mol
Exact Mass733.16
IUPAC Name2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2c(c1)CCN2c1c(-c2cc3ccccc3o2)c(-c2cc3ccccc3s2)c2nc(-c3nc4ccccc4o3)sc2c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C45H27N5O2S2/c1-7-17-31-25(11-1)21-22-50(31)41-37(34-23-26-12-2-8-18-32(26)51-34)38(36-24-27-13-3-10-20-35(27)53-36)40-42(39(41)43-46-28-14-4-5-15-29(28)47-43)54-45(49-40)44-48-30-16-6-9-19-33(30)52-44/h1-20,23-24H,21-22H2,(H,46,47)
InChIKeyOQBHKCBCPQBOOW-UHFFFAOYSA-N
XLogP12.64
TPSA83.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.88
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (CID 141026524) is 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is c1ccc2c(c1)CCN2c1c(-c2cc3ccccc3o2)c(-c2cc3ccccc3s2)c2nc(-c3nc4ccccc4o3)sc2c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The InChIKey is OQBHKCBCPQBOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O2S2/c1-7-17-31-25(11-1)21-22-50(31)41-37(34-23-26-12-2-8-18-32(26)51-34)38(36-24-27-13-3-10-20-35(27)53-36)40-42(39(41)43-46-28-14-4-5-15-29(28)47-43)54-45(49-40)44-48-30-16-6-9-19-33(30)52-44/h1-20,23-24H,21-22H2,(H,46,47).
What are the key properties of 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole has a molecular weight of 733.88 g/mol, XLogP of 12.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141026524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).