4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid

C51H47N7O8S — CID 91281435

About 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid

4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid (PubChem CID 91281435) has the molecular formula C51H47N7O8S and a molecular weight of 918.05 g/mol. Its IUPAC name is 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
• PubChem CID: 91281435
• Molecular Formula: C51H47N7O8S
• Molecular Weight: 918.05 g/mol
• Exact Mass: 917.32
• IUPAC Name: 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid
• SMILES: Cc1nc(CCOc2cccc(Cc3cn(-c4nccs4)cc3C(=O)O)c2)c(C)o1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1
• InChI: InChI=1S/C29H26N4O4.C22H21N3O4S/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23;1-14-20(24-15(2)29-14)6-8-28-18-5-3-4-16(11-18)10-17-12-25(13-19(17)21(26)27)22-23-7-9-30-22/h2-14,17H,15-16,18-19H2,1H3,(H,34,35);3-5,7,9,11-13H,6,8,10H2,1-2H3,(H,26,27)
• InChIKey: APKAZHRQQAFRJF-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 193.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.05
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid?

The IUPAC name of 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid (CID 91281435) is 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid.

What is the SMILES notation for 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid?

The canonical SMILES for 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid is Cc1nc(CCOc2cccc(Cc3cn(-c4nccs4)cc3C(=O)O)c2)c(C)o1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1.

What is the InChIKey of 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid?

The InChIKey is APKAZHRQQAFRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4.C22H21N3O4S/c1-20-25(30-29(37-20)22-10-4-2-5-11-22)15-16-36-24-14-8-9-21(17-24)18-26-27(19-28(34)35)32-33(31-26)23-12-6-3-7-13-23;1-14-20(24-15(2)29-14)6-8-28-18-5-3-4-16(11-18)10-17-12-25(13-19(17)21(26)27)22-23-7-9-30-22/h2-14,17H,15-16,18-19H2,1H3,(H,34,35);3-5,7,9,11-13H,6,8,10H2,1-2H3,(H,26,27).

What are the key properties of 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid?

4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid has a molecular weight of 918.05 g/mol, XLogP of 9.52, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid;2-[5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-2-phenyltriazol-4-yl]acetic acid is sourced from PubChem (CID 91281435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).