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

C36H20N6OS2 — CID 141056951

IUPAC2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-1H-indol-4-yl]-1,3-benzothiazole
SMILESc1ccc2c(-c3ccc4[nH]c(-c5cccc6[nH]nnc56)c(-c5nsc6ccccc56)c4c3-c3nc4ccccc4s3)occ2c1
InChIInChI=1S/C36H20N6OS2/c1-2-9-20-19(8-1)18-43-35(20)22-16-17-25-30(29(22)36-38-24-12-4-6-15-28(24)44-36)31(34-21-10-3-5-14-27(21)45-41-34)33(37-25)23-11-7-13-26-32(23)40-42-39-26/h1-18,37H,(H,39,40,42)
InChIKeyNMJFQXSSRLQUEI-UHFFFAOYSA-N
MW616.73 g/mol
LogP10.07
Rot. Bonds4

About 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-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)-1H-indol-4-yl]-1,3-benzothiazole (PubChem CID 141056951) has the molecular formula C36H20N6OS2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-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)-1H-indol-4-yl]-1,3-benzothiazole
PubChem CID141056951
Molecular FormulaC36H20N6OS2
Molecular Weight616.73 g/mol
Exact Mass616.11
IUPAC Name2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-1H-indol-4-yl]-1,3-benzothiazole
SMILESc1ccc2c(-c3ccc4[nH]c(-c5cccc6[nH]nnc56)c(-c5nsc6ccccc56)c4c3-c3nc4ccccc4s3)occ2c1
InChIInChI=1S/C36H20N6OS2/c1-2-9-20-19(8-1)18-43-35(20)22-16-17-25-30(29(22)36-38-24-12-4-6-15-28(24)44-36)31(34-21-10-3-5-14-27(21)45-41-34)33(37-25)23-11-7-13-26-32(23)40-42-39-26/h1-18,37H,(H,39,40,42)
InChIKeyNMJFQXSSRLQUEI-UHFFFAOYSA-N
XLogP10.07
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)-6-(1-benzothiophen-2-yl)-3-(1H-benzotriazol-4-yl)phenyl]-1,3-benzoxazole
CID 141072641
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
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
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
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-[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
N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]-N-phenyl-9H-carbazol-1-amine
CID 161638149

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)-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)-1H-indol-4-yl]-1,3-benzothiazole (CID 141056951) is 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-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)-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)-1H-indol-4-yl]-1,3-benzothiazole is c1ccc2c(-c3ccc4[nH]c(-c5cccc6[nH]nnc56)c(-c5nsc6ccccc56)c4c3-c3nc4ccccc4s3)occ2c1.
What is the InChIKey of 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-yl)-1H-indol-4-yl]-1,3-benzothiazole?
The InChIKey is NMJFQXSSRLQUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6OS2/c1-2-9-20-19(8-1)18-43-35(20)22-16-17-25-30(29(22)36-38-24-12-4-6-15-28(24)44-36)31(34-21-10-3-5-14-27(21)45-41-34)33(37-25)23-11-7-13-26-32(23)40-42-39-26/h1-18,37H,(H,39,40,42).
What are the key properties of 2-[5-(2-benzofuran-1-yl)-3-(1,2-benzothiazol-3-yl)-2-(1H-benzotriazol-4-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)-1H-indol-4-yl]-1,3-benzothiazole has a molecular weight of 616.73 g/mol, XLogP of 10.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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)-1H-indol-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 141056951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).