2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

C35H20N12O3S2 — CID 141358980

IUPAC2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c4c(c(-c5ncco5)c(-c5ccon5)c3-c3c[nH]nn3)S(c3cc[nH]n3)(c3nccs3)C(c3nc5ccccc5o3)=N4)nc2c1
InChIInChI=1S/C35H20N12O3S2/c1-2-6-19-18(5-1)40-31(41-19)27-26(22-17-39-47-44-22)25(21-10-14-49-46-21)28(32-36-12-15-48-32)30-29(27)43-34(33-42-20-7-3-4-8-23(20)50-33)52(30,24-9-11-38-45-24)35-37-13-16-51-35/h1-17H,(H,38,45)(H,40,41)(H,39,44,47)
InChIKeyRJQZNBOOZQOQKZ-UHFFFAOYSA-N
MW720.76 g/mol
LogP8.02
Rot. Bonds7

About 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole

2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (PubChem CID 141358980) has the molecular formula C35H20N12O3S2 and a molecular weight of 720.76 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
PubChem CID141358980
Molecular FormulaC35H20N12O3S2
Molecular Weight720.76 g/mol
Exact Mass720.12
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c4c(c(-c5ncco5)c(-c5ccon5)c3-c3c[nH]nn3)S(c3cc[nH]n3)(c3nccs3)C(c3nc5ccccc5o3)=N4)nc2c1
InChIInChI=1S/C35H20N12O3S2/c1-2-6-19-18(5-1)40-31(41-19)27-26(22-17-39-47-44-22)25(21-10-14-49-46-21)28(32-36-12-15-48-32)30-29(27)43-34(33-42-20-7-3-4-8-23(20)50-33)52(30,24-9-11-38-45-24)35-37-13-16-51-35/h1-17H,(H,38,45)(H,40,41)(H,39,44,47)
InChIKeyRJQZNBOOZQOQKZ-UHFFFAOYSA-N
XLogP8.02
TPSA202.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.76
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole with MolForge

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Related Compounds

N-(1,5-dimethylbenzimidazol-2-yl)acetamide;N-(1,5-dimethylbenzimidazol-2-yl)methanesulfonamide;1,3-dimethyl-5-(trifluoromethyl)benzene;2-methyl-1H-benzimidazole;N-(6-methyl-1H-benzimidazol-2-yl)acetamide;N-(6-methyl-1H-benzimidazol-2-yl)methanesulfonamide;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;N-(5-methyl-1,3-benzothiazol-2-yl)acetamide;N-(5-methyl-1,3-benzothiazol-2-yl)methanesulfonamide;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;N-(5-methyl-1,3-benzoxazol-2-yl)acetamide;N-(5-methyl-1,3-benzoxazol-2-yl)methanesulfonamide;3-methyl-2H-indazole;6-methyl-1H-indazole;3-methyl-1H-indole
CID 157397906
N-(1,5-dimethylbenzimidazol-2-yl)acetamide;N-(1,5-dimethylbenzimidazol-2-yl)methanesulfonamide;1,3-dimethyl-5-(trifluoromethyl)benzene;5-fluoro-2-methyl-1-benzofuran;5-fluoro-2-methyl-1-benzothiophene;5-fluoro-2-methyl-1H-indole;2-methyl-1H-benzimidazole;N-(6-methyl-1H-benzimidazol-2-yl)acetamide;N-(6-methyl-1H-benzimidazol-2-yl)methanesulfonamide;3-methyl-1,2-benzothiazole;6-methyl-1,2-benzothiazole;N-(5-methyl-1,3-benzothiazol-2-yl)acetamide;N-(5-methyl-1,3-benzothiazol-2-yl)methanesulfonamide;3-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole;N-(5-methyl-1,3-benzoxazol-2-yl)acetamide;N-(5-methyl-1,3-benzoxazol-2-yl)methanesulfonamide;2-methylfuro[2,3-b]pyridine;3-methyl-2H-indazole;6-methyl-1H-indazole;2-methylthieno[2,3-b]pyridine
CID 158095790
bis(N-(1,5-dimethylbenzimidazol-2-yl)acetamide);1,3-dimethyl-5-(trifluoromethyl)benzene;2-methyl-1H-benzimidazole;bis(N-(6-methyl-1H-benzimidazol-2-yl)acetamide);3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;bis(N-(5-methyl-1,3-benzothiazol-2-yl)acetamide);3-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;bis(N-(5-methyl-1,3-benzoxazol-2-yl)acetamide);3-methyl-2H-indazole;6-methyl-1H-indazole;3-methyl-1H-indole
CID 160634765
2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
4-[2-(furan-2-yl)-4-(1H-imidazol-2-yl)-5-[4-[4-[4-[3-[4-[5-[1-[5-[5-[4-[3-[4-[5-(1H-indol-2-yl)-3H-benzotriazol-4-yl]-1H-benzimidazol-2-yl]pyrazin-2-yl]pyridazin-3-yl]thiadiazol-4-yl]oxadiazol-4-yl]tetrazol-5-yl]-1H-triazol-4-yl]pyrimidin-2-yl]-2-pyridinyl]-1,2-thiazol-3-yl]-1,3-thiazol-2-yl]-1,2-oxazol-3-yl]-5-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)-3-(1H-pyrrol-2-yl)-3-thiophen-2-ylpyrrolidin-2-yl]morpholine
CID 91229188
2-[6-benzyl-6-(furan-2-yl)-3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole
CID 140986989
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
2-[7-(furan-2-yl)-1-(1H-indol-2-yl)-3-(1,2-oxazol-3-yl)-5-pyrazin-2-yl-3-pyridazin-3-yl-6-pyridin-2-yl-4-pyrimidin-2-yl-1-thiophen-2-ylisoindol-2-yl]-1,3-oxazole
CID 141049907
2-[5-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-6-(1,2-oxazol-3-yl)-2-(1,3-oxazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1,3-thiazol-2-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 141051882
2-[5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-1-(furan-2-yl)-6-indazol-1-ylbenzotriazol-4-yl]-1,3-benzoxazole
CID 141059167
2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141060249
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-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole (CID 141358980) is 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3c4c(c(-c5ncco5)c(-c5ccon5)c3-c3c[nH]nn3)S(c3cc[nH]n3)(c3nccs3)C(c3nc5ccccc5o3)=N4)nc2c1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
The InChIKey is RJQZNBOOZQOQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N12O3S2/c1-2-6-19-18(5-1)40-31(41-19)27-26(22-17-39-47-44-22)25(21-10-14-49-46-21)28(32-36-12-15-48-32)30-29(27)43-34(33-42-20-7-3-4-8-23(20)50-33)52(30,24-9-11-38-45-24)35-37-13-16-51-35/h1-17H,(H,38,45)(H,40,41)(H,39,44,47).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole?
2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole has a molecular weight of 720.76 g/mol, XLogP of 8.02, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-1-(1H-pyrazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(1H-triazol-4-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141358980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).