2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole

C40H24N6OS2 — CID 141196703

IUPAC2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole
SMILESc1coc(-c2cc(-c3cccc4[nH]nnc34)c(-c3n[nH]c4ccccc34)c(-c3nc4ccccc4s3)c2Sc2cccc3ccccc23)c1
InChIInChI=1S/C40H24N6OS2/c1-2-12-24-23(10-1)11-7-20-33(24)48-39-28(32-18-9-21-47-32)22-27(25-14-8-17-31-37(25)45-46-43-31)35(38-26-13-3-4-15-29(26)42-44-38)36(39)40-41-30-16-5-6-19-34(30)49-40/h1-22H,(H,42,44)(H,43,45,46)
InChIKeyRJXHIIZKRXJILU-UHFFFAOYSA-N
MW668.81 g/mol
LogP11.01
Rot. Bonds6

About 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole

2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole (PubChem CID 141196703) has the molecular formula C40H24N6OS2 and a molecular weight of 668.81 g/mol. Its IUPAC name is 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole
PubChem CID141196703
Molecular FormulaC40H24N6OS2
Molecular Weight668.81 g/mol
Exact Mass668.15
IUPAC Name2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole
SMILESc1coc(-c2cc(-c3cccc4[nH]nnc34)c(-c3n[nH]c4ccccc34)c(-c3nc4ccccc4s3)c2Sc2cccc3ccccc23)c1
InChIInChI=1S/C40H24N6OS2/c1-2-12-24-23(10-1)11-7-20-33(24)48-39-28(32-18-9-21-47-32)22-27(25-14-8-17-31-37(25)45-46-43-31)35(38-26-13-3-4-15-29(26)42-44-38)36(39)40-41-30-16-5-6-19-34(30)49-40/h1-22H,(H,42,44)(H,43,45,46)
InChIKeyRJXHIIZKRXJILU-UHFFFAOYSA-N
XLogP11.01
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.81
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
2-[3-(2H-benzotriazol-4-yl)-5-(2H-chromen-2-yl)-4-(1H-indazol-3-yl)-1-benzothiophen-2-yl]-1,3-benzothiazole
CID 141106717
4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole
CID 141107879
2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline
CID 141108456
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-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole
CID 141196709
7H-benzo[c]carbazole;4,7-bis(buta-1,3-dienyl)-2H-benzotriazole;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;naphtho[2,1-b][1]benzofuran;naphtho[2,1-b][1]benzothiole;bis(yttrium)
CID 157326857
7H-benzo[c]carbazole;4,7-bis(buta-1,3-dienyl)-2H-benzotriazole;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;naphtho[2,1-b][1]benzofuran;naphtho[2,1-b][1]benzothiole;bis(yttrium)
CID 157876693

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole (CID 141196703) is 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole is c1coc(-c2cc(-c3cccc4[nH]nnc34)c(-c3n[nH]c4ccccc34)c(-c3nc4ccccc4s3)c2Sc2cccc3ccccc23)c1.
What is the InChIKey of 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole?
The InChIKey is RJXHIIZKRXJILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6OS2/c1-2-12-24-23(10-1)11-7-20-33(24)48-39-28(32-18-9-21-47-32)22-27(25-14-8-17-31-37(25)45-46-43-31)35(38-26-13-3-4-15-29(26)42-44-38)36(39)40-41-30-16-5-6-19-34(30)49-40/h1-22H,(H,42,44)(H,43,45,46).
What are the key properties of 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole?
2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole has a molecular weight of 668.81 g/mol, XLogP of 11.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzotriazol-4-yl)-5-(furan-2-yl)-2-(1H-indazol-3-yl)-6-naphthalen-1-ylsulfanylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 141196703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).