4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole

C40H26N8OS2 — CID 141329185

IUPAC4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole
SMILESC1=CC(N2C(c3cc4ccccc4[nH]3)=C(c3[nH]cc4ccccc34)N(c3nc4ccccc4s3)N2c2cccc3snnc23)Oc2ccccc21
InChIInChI=1S/C40H26N8OS2/c1-4-13-27-26(12-1)23-41-36(27)39-38(30-22-25-11-2-5-14-28(25)42-30)46(35-21-20-24-10-3-7-17-32(24)49-35)48(31-16-9-19-34-37(31)44-45-51-34)47(39)40-43-29-15-6-8-18-33(29)50-40/h1-23,35,41-42H
InChIKeyUTZZLAMRMVXTOL-UHFFFAOYSA-N
MW698.84 g/mol
LogP9.68
Rot. Bonds5

About 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole

4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole (PubChem CID 141329185) has the molecular formula C40H26N8OS2 and a molecular weight of 698.84 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole
PubChem CID141329185
Molecular FormulaC40H26N8OS2
Molecular Weight698.84 g/mol
Exact Mass698.17
IUPAC Name4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole
SMILESC1=CC(N2C(c3cc4ccccc4[nH]3)=C(c3[nH]cc4ccccc34)N(c3nc4ccccc4s3)N2c2cccc3snnc23)Oc2ccccc21
InChIInChI=1S/C40H26N8OS2/c1-4-13-27-26(12-1)23-41-36(27)39-38(30-22-25-11-2-5-14-28(25)42-30)46(35-21-20-24-10-3-7-17-32(24)49-35)48(31-16-9-19-34-37(31)44-45-51-34)47(39)40-43-29-15-6-8-18-33(29)50-40/h1-23,35,41-42H
InChIKeyUTZZLAMRMVXTOL-UHFFFAOYSA-N
XLogP9.68
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole with MolForge

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-1-(1H-benzotriazol-4-yl)-5-isoquinolin-1-yl-4-quinolin-2-ylthiophen-3-yl]-1,3-benzothiazole
CID 141089332
N-[(E)-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-1-[2-[(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-2-(3-methyl-1,2-dihydrobenzimidazol-2-yl)ethoxy]phenyl]-4-(1H-imidazol-2-yl)butylidene]amino]-1,3-benzothiazol-2-amine
CID 145130242

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole?
The IUPAC name of 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole (CID 141329185) is 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole?
The canonical SMILES for 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole is C1=CC(N2C(c3cc4ccccc4[nH]3)=C(c3[nH]cc4ccccc34)N(c3nc4ccccc4s3)N2c2cccc3snnc23)Oc2ccccc21.
What is the InChIKey of 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole?
The InChIKey is UTZZLAMRMVXTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N8OS2/c1-4-13-27-26(12-1)23-41-36(27)39-38(30-22-25-11-2-5-14-28(25)42-30)46(35-21-20-24-10-3-7-17-32(24)49-35)48(31-16-9-19-34-37(31)44-45-51-34)47(39)40-43-29-15-6-8-18-33(29)50-40/h1-23,35,41-42H.
What are the key properties of 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole?
4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole has a molecular weight of 698.84 g/mol, XLogP of 9.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazol-2-yl)-3-(2H-chromen-2-yl)-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)triazol-2-yl]-1,2,3-benzothiadiazole is sourced from PubChem (CID 141329185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).