2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole

C40H22N6O2S2 — CID 141075062

IUPAC2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole
SMILESc1coc(-c2cc3[nH]c(-c4cccc5[nH]nnc45)c(-c4nsc5ccccc45)c3c(-c3nc4ccccc4s3)c2-c2occ3ccccc23)c1
InChIInChI=1S/C40H22N6O2S2/c1-2-10-22-21(9-1)20-48-39(22)32-25(29-15-8-18-47-29)19-28-33(34(32)40-42-26-13-4-6-17-31(26)49-40)35(38-23-11-3-5-16-30(23)50-45-38)37(41-28)24-12-7-14-27-36(24)44-46-43-27/h1-20,41H,(H,43,44,46)
InChIKeyHNCSVBCOCVBURA-UHFFFAOYSA-N
MW682.79 g/mol
LogP11.33
Rot. Bonds5

About 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole

2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole (PubChem CID 141075062) has the molecular formula C40H22N6O2S2 and a molecular weight of 682.79 g/mol. Its IUPAC name is 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole
PubChem CID141075062
Molecular FormulaC40H22N6O2S2
Molecular Weight682.79 g/mol
Exact Mass682.12
IUPAC Name2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole
SMILESc1coc(-c2cc3[nH]c(-c4cccc5[nH]nnc45)c(-c4nsc5ccccc45)c3c(-c3nc4ccccc4s3)c2-c2occ3ccccc23)c1
InChIInChI=1S/C40H22N6O2S2/c1-2-10-22-21(9-1)20-48-39(22)32-25(29-15-8-18-47-29)19-28-33(34(32)40-42-26-13-4-6-17-31(26)49-40)35(38-23-11-3-5-16-30(23)50-45-38)37(41-28)24-12-7-14-27-36(24)44-46-43-27/h1-20,41H,(H,43,44,46)
InChIKeyHNCSVBCOCVBURA-UHFFFAOYSA-N
XLogP11.33
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole with MolForge

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Related Compounds

5-(1-benzofuran-2-yl)-4-(2-benzofuran-1-yl)-3-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 140978008
2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-1H-indol-4-yl]-1,3-benzothiazole
CID 141056951
4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
CID 141105122
4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
CID 141147143
2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-7-(1H-indol-2-yl)-1,3-benzothiazole
CID 141189608
2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole
CID 141196703
5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydro-1-benzofuran-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole
CID 141272278
4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
CID 141280255
2-[3-(1H-benzimidazol-2-yl)-4-(1-benzothiophen-2-yl)-5-(furan-2-yl)-2-(1H-indol-2-yl)phenyl]-1,3-benzothiazole
CID 141329703
6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole
CID 141332082
3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole
CID 141347789
3-[1-(1,3-benzothiazol-2-yl)-7-(1-benzothiophen-2-yl)-6-(1H-benzotriazol-4-yl)-3-(1,3-benzoxazol-2-yl)-5-(2H-thiochromen-2-yl)-9H-pyrido[3,4-b]indol-4-yl]-2H-1,2-benzoxazine
CID 141390094

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole (CID 141075062) is 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole is c1coc(-c2cc3[nH]c(-c4cccc5[nH]nnc45)c(-c4nsc5ccccc45)c3c(-c3nc4ccccc4s3)c2-c2occ3ccccc23)c1.
What is the InChIKey of 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole?
The InChIKey is HNCSVBCOCVBURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N6O2S2/c1-2-10-22-21(9-1)20-48-39(22)32-25(29-15-8-18-47-29)19-28-33(34(32)40-42-26-13-4-6-17-31(26)49-40)35(38-23-11-3-5-16-30(23)50-45-38)37(41-28)24-12-7-14-27-36(24)44-46-43-27/h1-20,41H,(H,43,44,46).
What are the key properties of 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole?
2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole has a molecular weight of 682.79 g/mol, XLogP of 11.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-1H-indol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 141075062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).