2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole

C21H16N6OS2 — CID 123174968

IUPAC2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole
SMILESC1=CC(C2N(c3ccc[nH]3)C(c3nccs3)=C(c3ncco3)N2c2cccs2)N=C1
InChIInChI=1S/C21H16N6OS2/c1-4-14(22-7-1)21-26(15-5-2-8-23-15)18(20-25-10-13-30-20)17(19-24-9-11-28-19)27(21)16-6-3-12-29-16/h1-14,21,23H
InChIKeyYKJKWFOZPQEJDP-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.71
Rot. Bonds5

About 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole

2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole (PubChem CID 123174968) has the molecular formula C21H16N6OS2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole
PubChem CID123174968
Molecular FormulaC21H16N6OS2
Molecular Weight432.53 g/mol
Exact Mass432.08
IUPAC Name2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole
SMILESC1=CC(C2N(c3ccc[nH]3)C(c3nccs3)=C(c3ncco3)N2c2cccs2)N=C1
InChIInChI=1S/C21H16N6OS2/c1-4-14(22-7-1)21-26(15-5-2-8-23-15)18(20-25-10-13-30-20)17(19-24-9-11-28-19)27(21)16-6-3-12-29-16/h1-14,21,23H
InChIKeyYKJKWFOZPQEJDP-UHFFFAOYSA-N
XLogP4.71
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole?
The IUPAC name of 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole (CID 123174968) is 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole.
What is the SMILES notation for 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole?
The canonical SMILES for 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole is C1=CC(C2N(c3ccc[nH]3)C(c3nccs3)=C(c3ncco3)N2c2cccs2)N=C1.
What is the InChIKey of 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole?
The InChIKey is YKJKWFOZPQEJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS2/c1-4-14(22-7-1)21-26(15-5-2-8-23-15)18(20-25-10-13-30-20)17(19-24-9-11-28-19)27(21)16-6-3-12-29-16/h1-14,21,23H.
What are the key properties of 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole?
2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole has a molecular weight of 432.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-pyrrol-2-yl)-2-(2H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-3-thiophen-2-yl-2H-imidazol-4-yl]-1,3-oxazole is sourced from PubChem (CID 123174968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).