2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole

C47H33N13OS2 — CID 141442675

IUPAC2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole
SMILESc1ccc(C2(c3ncc[nH]3)C(c3nccs3)(c3[nH]cc(-c4cnccn4)c3-c3ncccn3)OC(c3cccnn3)(c3ccsn3)C2(c2ccc[nH]2)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C47H33N13OS2/c1-2-10-31(11-3-1)44(42-53-22-23-54-42)45(35-13-6-16-50-35,38-27-30-9-4-5-12-33(30)58-38)46(37-15-25-63-60-37,36-14-7-19-57-59-36)61-47(44,43-55-24-26-62-43)40-39(41-51-17-8-18-52-41)32(28-56-40)34-29-48-20-21-49-34/h1-29,50,56,58H,(H,53,54)
InChIKeyXQQGDWTWOKROMN-UHFFFAOYSA-N
MW860.01 g/mol
LogP8.35
Rot. Bonds10

About 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole

2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole (PubChem CID 141442675) has the molecular formula C47H33N13OS2 and a molecular weight of 860.01 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole
PubChem CID141442675
Molecular FormulaC47H33N13OS2
Molecular Weight860.01 g/mol
Exact Mass859.24
IUPAC Name2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole
SMILESc1ccc(C2(c3ncc[nH]3)C(c3nccs3)(c3[nH]cc(-c4cnccn4)c3-c3ncccn3)OC(c3cccnn3)(c3ccsn3)C2(c2ccc[nH]2)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C47H33N13OS2/c1-2-10-31(11-3-1)44(42-53-22-23-54-42)45(35-13-6-16-50-35,38-27-30-9-4-5-12-33(30)58-38)46(37-15-25-63-60-37,36-14-7-19-57-59-36)61-47(44,43-55-24-26-62-43)40-39(41-51-17-8-18-52-41)32(28-56-40)34-29-48-20-21-49-34/h1-29,50,56,58H,(H,53,54)
InChIKeyXQQGDWTWOKROMN-UHFFFAOYSA-N
XLogP8.35
TPSA188.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.01
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

4-(1H-imidazol-2-yl)-4-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)-1,3-oxazolidine
CID 141008988
4-(1H-pyrazol-5-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-5-(thiadiazol-4-yl)-5-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-4-(triazin-4-yl)-1,3-oxazolidine
CID 141046972
6-(1,3-Benzothiazol-2-yl)-4-piperidin-1-yl-3-pyrazin-2-yl-3-pyridazin-3-yl-2-pyridin-2-yl-2-pyrimidin-2-yl-6-(1,3-thiazolidin-2-yl)morpholine
CID 141054313
2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole
CID 141152585
(E)-3-(1H-imidazol-5-yl)-N-[[1-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]prop-1-en-1-amine
CID 152310424
3-[(1R)-1-indolizin-6-ylethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;4-[3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]morpholine;2-[4-[3-(indolizin-7-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-(1H-indol-3-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;5-(1-methylpyrazol-4-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)triazolo[4,5-b]pyrazine;[6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizin-3-yl]methanol;2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 157091024
5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1H-imidazole;5-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1H-imidazole;5-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1H-imidazole;4-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-5-methyl-1H-imidazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-methylimidazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-2-methyl-1H-imidazole;3-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-5-methyl-1H-pyrazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-methylpyrazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1H-pyrazole;4-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1,3-thiazole
CID 157219649
5-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-1H-imidazole;4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methyl-1H-imidazole;5-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-1-methylimidazole;5-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-2-methyl-1H-imidazole;3-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methyl-1H-pyrazole;5-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-1-methylpyrazole;5-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-1H-pyrazole;4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-1,3-thiazole
CID 157473520
bis(5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1H-imidazole);5-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1H-imidazole;5-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1H-imidazole;4-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-5-methyl-1H-imidazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-methylimidazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-2-methyl-1H-imidazole;3-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-5-methyl-1H-pyrazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-methylpyrazole;4-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1,3-thiazole
CID 158258365
5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1H-imidazole;5-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1H-imidazole;5-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1H-imidazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-methylimidazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-2-methyl-1H-imidazole;3-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-5-methyl-1H-pyrazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-methylpyrazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-4-methyl-1H-pyrazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1H-pyrazole;4-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1,3-thiazole
CID 158775591
5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1H-imidazole;5-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1H-imidazole;5-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1H-imidazole;4-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-5-methyl-1H-imidazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-methylimidazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-2-methyl-1H-imidazole;3-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-5-methyl-1H-pyrazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-methylpyrazole;5-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1H-pyrazole;4-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1,3-thiazole;methane
CID 159718192
5-[dideuterio(propan-2-yloxy)methyl]-2-methylpyridine;1,2-dimethyl-5-(propan-2-yloxymethyl)imidazole;2-ethyl-5-(propan-2-yloxymethyl)pyridine;2-methyl-5-(propan-2-yloxymethyl)-1H-imidazole;2-methyl-5-(propan-2-yloxymethyl)pyrimidine;2-methyl-5-(propan-2-yloxymethyl)-1,3-thiazole;1-(2-phenylmethoxyethyl)-5-(propan-2-yloxymethyl)imidazole;2-(propan-2-yloxymethyl)-1H-pyrrole;2-[2-(propan-2-yloxymethyl)pyrrol-1-yl]ethanol;2-(propan-2-yloxymethyl)thiophene
CID 161232783

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole?
The IUPAC name of 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole (CID 141442675) is 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole is c1ccc(C2(c3ncc[nH]3)C(c3nccs3)(c3[nH]cc(-c4cnccn4)c3-c3ncccn3)OC(c3cccnn3)(c3ccsn3)C2(c2ccc[nH]2)c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole?
The InChIKey is XQQGDWTWOKROMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N13OS2/c1-2-10-31(11-3-1)44(42-53-22-23-54-42)45(35-13-6-16-50-35,38-27-30-9-4-5-12-33(30)58-38)46(37-15-25-63-60-37,36-14-7-19-57-59-36)61-47(44,43-55-24-26-62-43)40-39(41-51-17-8-18-52-41)32(28-56-40)34-29-48-20-21-49-34/h1-29,50,56,58H,(H,53,54).
What are the key properties of 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole?
2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole has a molecular weight of 860.01 g/mol, XLogP of 8.35, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)-3-phenyl-2-(4-pyrazin-2-yl-3-pyrimidin-2-yl-1H-pyrrol-2-yl)-5-pyridazin-3-yl-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)oxolan-2-yl]-1,3-thiazole is sourced from PubChem (CID 141442675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).