4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole

C25H18N6O3S2 — CID 140974804

IUPAC4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole
SMILESc1ccc(S2(c3ccc[nH]3)(c3ccco3)(c3cccs3)N=NC(c3conn3)=C2c2ccon2)cc1
InChIInChI=1S/C25H18N6O3S2/c1-2-7-18(8-3-1)36(21-9-4-13-26-21,22-10-5-14-32-22,23-11-6-16-35-23)25(19-12-15-33-29-19)24(28-31-36)20-17-34-30-27-20/h1-17,26H
InChIKeyPWYHKRYPOPHYMD-UHFFFAOYSA-N
MW514.59 g/mol
LogP7.36
Rot. Bonds6

About 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole

4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole (PubChem CID 140974804) has the molecular formula C25H18N6O3S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole.

Molecular Properties

Compound Name4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole
PubChem CID140974804
Molecular FormulaC25H18N6O3S2
Molecular Weight514.59 g/mol
Exact Mass514.09
IUPAC Name4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole
SMILESc1ccc(S2(c3ccc[nH]3)(c3ccco3)(c3cccs3)N=NC(c3conn3)=C2c2ccon2)cc1
InChIInChI=1S/C25H18N6O3S2/c1-2-7-18(8-3-1)36(21-9-4-13-26-21,22-10-5-14-32-22,23-11-6-16-35-23)25(19-12-15-33-29-19)24(28-31-36)20-17-34-30-27-20/h1-17,26H
InChIKeyPWYHKRYPOPHYMD-UHFFFAOYSA-N
XLogP7.36
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(furan-3-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrrol-2-yl)-3-(1,3-thiazol-2-yl)-1,2-thiazol-5-yl]-1,3-oxazole
CID 140981967
4-[1-(furan-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-1-quinolin-2-yl-5-thiophen-2-ylthiadiazol-4-yl]oxadiazole
CID 141167159
2-[1-(furan-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-1-thiophen-2-yl-1,3-thiazol-4-yl]-1,3-oxazole
CID 141428487

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole?
The IUPAC name of 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole (CID 140974804) is 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole.
What is the SMILES notation for 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole?
The canonical SMILES for 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole is c1ccc(S2(c3ccc[nH]3)(c3ccco3)(c3cccs3)N=NC(c3conn3)=C2c2ccon2)cc1.
What is the InChIKey of 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole?
The InChIKey is PWYHKRYPOPHYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3S2/c1-2-7-18(8-3-1)36(21-9-4-13-26-21,22-10-5-14-32-22,23-11-6-16-35-23)25(19-12-15-33-29-19)24(28-31-36)20-17-34-30-27-20/h1-17,26H.
What are the key properties of 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole?
4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole has a molecular weight of 514.59 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-yl)-5-(1,2-oxazol-3-yl)-1-phenyl-1-(1H-pyrrol-2-yl)-1-thiophen-2-ylthiadiazol-4-yl]oxadiazole is sourced from PubChem (CID 140974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).