2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole

C35H18N6O2S2 — CID 141037705

IUPAC2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cc4nc(-c5noc6ccccc56)[nH]c4c(-c4nsc5ccccc45)c3-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C35H18N6O2S2/c1-5-13-24-18(9-1)31(40-43-24)33-36-23-17-20(34-37-21-11-3-6-14-25(21)42-34)28(35-38-22-12-4-8-16-27(22)44-35)29(32(23)39-33)30-19-10-2-7-15-26(19)45-41-30/h1-17H,(H,36,39)
InChIKeyBFBBNDANPZPQQX-UHFFFAOYSA-N
MW618.70 g/mol
LogP9.73
Rot. Bonds4

About 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole

2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 141037705) has the molecular formula C35H18N6O2S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID141037705
Molecular FormulaC35H18N6O2S2
Molecular Weight618.70 g/mol
Exact Mass618.09
IUPAC Name2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cc4nc(-c5noc6ccccc56)[nH]c4c(-c4nsc5ccccc45)c3-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C35H18N6O2S2/c1-5-13-24-18(9-1)31(40-43-24)33-36-23-17-20(34-37-21-11-3-6-14-25(21)42-34)28(35-38-22-12-4-8-16-27(22)44-35)29(32(23)39-33)30-19-10-2-7-15-26(19)45-41-30/h1-17H,(H,36,39)
InChIKeyBFBBNDANPZPQQX-UHFFFAOYSA-N
XLogP9.73
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
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-[4-(1,3-benzothiazol-2-yl)-3-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-5-(1,2-thiazol-3-yl)phenyl]-1,3-benzoxazole
CID 141008269
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-[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
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
2-[5-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-imidazol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141050975
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
6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-(2H-chromen-2-yl)-5-(thiadiazol-4-yl)-1,3-benzoxazole
CID 141065934
2-[7-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-6-(1H-indazol-3-yl)-1H-benzotriazol-4-yl]-1,3-benzoxazole
CID 141091614

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole (CID 141037705) is 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole is c1ccc2oc(-c3cc4nc(-c5noc6ccccc56)[nH]c4c(-c4nsc5ccccc45)c3-c3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is BFBBNDANPZPQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N6O2S2/c1-5-13-24-18(9-1)31(40-43-24)33-36-23-17-20(34-37-21-11-3-6-14-25(21)42-34)28(35-38-22-12-4-8-16-27(22)44-35)29(32(23)39-33)30-19-10-2-7-15-26(19)45-41-30/h1-17H,(H,36,39).
What are the key properties of 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole?
2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 618.70 g/mol, XLogP of 9.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 141037705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).