4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole

C20H13N9O3S3 — CID 140991479

About 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole

4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole (PubChem CID 140991479) has the molecular formula C20H13N9O3S3 and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole
• PubChem CID: 140991479
• Molecular Formula: C20H13N9O3S3
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.03
• IUPAC Name: 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole
• SMILES: c1c[nH]c(S2(c3ccon3)(c3ncco3)(c3nccs3)N=NC(c3conn3)=C2c2ccsn2)c1
• InChI: InChI=1S/C20H13N9O3S3/c1-2-15(21-5-1)35(16-3-8-31-26-16,19-22-6-9-30-19,20-23-7-11-33-20)18(13-4-10-34-27-13)17(25-29-35)14-12-32-28-24-14/h1-12,21H
• InChIKey: UVBVUFYMTBXYNT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 157.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole?

The IUPAC name of 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole (CID 140991479) is 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole.

What is the SMILES notation for 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole?

The canonical SMILES for 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole is c1c[nH]c(S2(c3ccon3)(c3ncco3)(c3nccs3)N=NC(c3conn3)=C2c2ccsn2)c1.

What is the InChIKey of 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole?

The InChIKey is UVBVUFYMTBXYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N9O3S3/c1-2-15(21-5-1)35(16-3-8-31-26-16,19-22-6-9-30-19,20-23-7-11-33-20)18(13-4-10-34-27-13)17(25-29-35)14-12-32-28-24-14/h1-12,21H.

What are the key properties of 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole?

4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole has a molecular weight of 523.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-1-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)thiadiazol-4-yl]oxadiazole is sourced from PubChem (CID 140991479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).