2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole

C44H30N6OS2 — CID 141303197

IUPAC2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole
SMILESc1c[nH]c(C2=C(c3ccc[nH]3)C(c3cc4ccccc4o3)C(c3ncc[nH]3)(c3cc4ccccc4s3)C(c3nccs3)=C2c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C44H30N6OS2/c1-4-12-29-26(9-1)23-32(50-29)39-37(30-13-7-17-45-30)38(31-14-8-18-46-31)40(34-24-27-10-2-5-15-33(27)51-34)44(43-48-19-20-49-43,41(39)42-47-21-22-52-42)36-25-28-11-3-6-16-35(28)53-36/h1-25,40,45-46,50H,(H,48,49)
InChIKeyNODDLMHKEKPMGJ-UHFFFAOYSA-N
MW722.90 g/mol
LogP11.27
Rot. Bonds7

About 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole

2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole (PubChem CID 141303197) has the molecular formula C44H30N6OS2 and a molecular weight of 722.90 g/mol. Its IUPAC name is 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole
PubChem CID141303197
Molecular FormulaC44H30N6OS2
Molecular Weight722.90 g/mol
Exact Mass722.19
IUPAC Name2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole
SMILESc1c[nH]c(C2=C(c3ccc[nH]3)C(c3cc4ccccc4o3)C(c3ncc[nH]3)(c3cc4ccccc4s3)C(c3nccs3)=C2c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C44H30N6OS2/c1-4-12-29-26(9-1)23-32(50-29)39-37(30-13-7-17-45-30)38(31-14-8-18-46-31)40(34-24-27-10-2-5-15-33(27)51-34)44(43-48-19-20-49-43,41(39)42-47-21-22-52-42)36-25-28-11-3-6-16-35(28)53-36/h1-25,40,45-46,50H,(H,48,49)
InChIKeyNODDLMHKEKPMGJ-UHFFFAOYSA-N
XLogP11.27
TPSA102.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.90
LogP ≤ 511.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole with MolForge

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Related Compounds

N-[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-N-[[2-(1H-indol-5-yl)-1,3-thiazol-5-yl]methyl]methanesulfonamide
CID 57415216
[2-[5-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]-phenyldiazene
CID 155816926
6-(1-benzofuran-2-yl)-2-(thiophen-2-ylmethyl)-1H-imidazo[4,5-b]pyridine
CID 23026114
2-[1-(1-benzofuran-2-yl)-7-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(2H-isoindol-1-yl)-2-benzothiophen-5-yl]-1H-benzimidazole
CID 53825994
N-[[2-(3H-benzimidazol-5-yl)-1,3-thiazol-5-yl]methyl]-N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]methanesulfonamide
CID 57414589
N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]-N-[[2-(3-methylbenzimidazol-5-yl)-1,3-thiazol-5-yl]methyl]methanesulfonamide
CID 57415215
2-[2-[3,6-Bis[3-(1-methyl-5-phenylimidazol-2-yl)phenyl]carbazol-9-yl]-6,8-bis(5-phenyl-1,3-thiazol-2-yl)dibenzofuran-4-yl]-5-phenyl-1,3-thiazole
CID 57958355
CID 59359069
CID 59359069
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]-N-[[2-(1-methylindol-5-yl)-1,3-thiazol-5-yl]methyl]methanesulfonamide
CID 89955176
N-[3-(1H-imidazol-2-yl)-2-phenyl-1-benzofuran-6-yl]-N-[[2-(1H-indol-5-yl)-1,3-thiazol-5-yl]methyl]methanesulfonamide
CID 89955294
2-[2-(furan-2-yl)-1-(1H-imidazol-2-yl)-6-(1H-indol-2-yl)-5-pyrrolidin-1-yl-3-thiophen-2-yl-2H-pyridin-4-yl]-1,3-thiazole
CID 91088625

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole?
The IUPAC name of 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole (CID 141303197) is 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole is c1c[nH]c(C2=C(c3ccc[nH]3)C(c3cc4ccccc4o3)C(c3ncc[nH]3)(c3cc4ccccc4s3)C(c3nccs3)=C2c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole?
The InChIKey is NODDLMHKEKPMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N6OS2/c1-4-12-29-26(9-1)23-32(50-29)39-37(30-13-7-17-45-30)38(31-14-8-18-46-31)40(34-24-27-10-2-5-15-33(27)51-34)44(43-48-19-20-49-43,41(39)42-47-21-22-52-42)36-25-28-11-3-6-16-35(28)53-36/h1-25,40,45-46,50H,(H,48,49).
What are the key properties of 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole?
2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole has a molecular weight of 722.90 g/mol, XLogP of 11.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-3,4-bis(1H-pyrrol-2-yl)cyclohexa-1,3-dien-1-yl]-1,3-thiazole is sourced from PubChem (CID 141303197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).