2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole

C40H24N4OS2 — CID 141196709

IUPAC2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole
SMILESc1ccc2oc(-c3c(-c4[nH]cc5ccccc45)cc4[nH]nc(-c5nc6ccccc6s5)c4c3Sc3cccc4ccccc34)cc2c1
InChIInChI=1S/C40H24N4OS2/c1-4-14-26-23(10-1)13-9-19-33(26)46-39-35(32-20-24-11-3-7-17-31(24)45-32)28(37-27-15-5-2-12-25(27)22-41-37)21-30-36(39)38(44-43-30)40-42-29-16-6-8-18-34(29)47-40/h1-22,41H,(H,43,44)
InChIKeyCNPJLLJTLWIMKC-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.71
Rot. Bonds5

About 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole

2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole (PubChem CID 141196709) has the molecular formula C40H24N4OS2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole
PubChem CID141196709
Molecular FormulaC40H24N4OS2
Molecular Weight640.79 g/mol
Exact Mass640.14
IUPAC Name2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole
SMILESc1ccc2oc(-c3c(-c4[nH]cc5ccccc45)cc4[nH]nc(-c5nc6ccccc6s5)c4c3Sc3cccc4ccccc34)cc2c1
InChIInChI=1S/C40H24N4OS2/c1-4-14-26-23(10-1)13-9-19-33(26)46-39-35(32-20-24-11-3-7-17-31(24)45-32)28(37-27-15-5-2-12-25(27)22-41-37)21-30-36(39)38(44-43-30)40-42-29-16-6-8-18-34(29)47-40/h1-22,41H,(H,43,44)
InChIKeyCNPJLLJTLWIMKC-UHFFFAOYSA-N
XLogP11.71
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)quinolin-2-yl]-1,3-benzothiazole
CID 141050959
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
1-[6-(1-benzofuran-2-yl)-3-(1-benzothiophen-2-yl)-5-pyrazin-2-yl-7-quinolin-2-yl-2-benzofuran-1-yl]isoquinoline
CID 141080144
2-[3-[5-[3-(1-benzothiophen-2-yl)phenyl]-2,6-dinaphthalen-1-yl-3-pyridinyl]phenyl]-1,3-benzothiazole
CID 170228942
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
CID 147663496
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 147780895
3-(1-benzofuran-2-yl)-1H-indazole-5-carboxamide
CID 22479843
2-[7-(1-benzofuran-2-yl)benzo[a]anthracen-12-yl]-1-benzofuran
CID 59601077
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-4-dibenzofuran-1-ylaniline
CID 167263888
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole (CID 141196709) is 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole is c1ccc2oc(-c3c(-c4[nH]cc5ccccc45)cc4[nH]nc(-c5nc6ccccc6s5)c4c3Sc3cccc4ccccc34)cc2c1.
What is the InChIKey of 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole?
The InChIKey is CNPJLLJTLWIMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4OS2/c1-4-14-26-23(10-1)13-9-19-33(26)46-39-35(32-20-24-11-3-7-17-31(24)45-32)28(37-27-15-5-2-12-25(27)22-41-37)21-30-36(39)38(44-43-30)40-42-29-16-6-8-18-34(29)47-40/h1-22,41H,(H,43,44).
What are the key properties of 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole?
2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole has a molecular weight of 640.79 g/mol, XLogP of 11.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 141196709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).