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

C27H23N3O4S — CID 59067177

IUPAC4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3nccs3)cc2C(=O)O)cc1
InChIInChI=1S/C27H23N3O4S/c1-18-24(29-25(34-18)20-5-3-2-4-6-20)11-13-33-22-9-7-19(8-10-22)15-21-16-30(17-23(21)26(31)32)27-28-12-14-35-27/h2-10,12,14,16-17H,11,13,15H2,1H3,(H,31,32)
InChIKeyICZODYVKQJSIJZ-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.81
Rot. Bonds9

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

4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid (PubChem CID 59067177) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
PubChem CID59067177
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3nccs3)cc2C(=O)O)cc1
InChIInChI=1S/C27H23N3O4S/c1-18-24(29-25(34-18)20-5-3-2-4-6-20)11-13-33-22-9-7-19(8-10-22)15-21-16-30(17-23(21)26(31)32)27-28-12-14-35-27/h2-10,12,14,16-17H,11,13,15H2,1H3,(H,31,32)
InChIKeyICZODYVKQJSIJZ-UHFFFAOYSA-N
XLogP5.81
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid (CID 59067177) is 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(-c3nccs3)cc2C(=O)O)cc1.
What is the InChIKey of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid?
The InChIKey is ICZODYVKQJSIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-18-24(29-25(34-18)20-5-3-2-4-6-20)11-13-33-22-9-7-19(8-10-22)15-21-16-30(17-23(21)26(31)32)27-28-12-14-35-27/h2-10,12,14,16-17H,11,13,15H2,1H3,(H,31,32).
What are the key properties of 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid?
4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid has a molecular weight of 485.57 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 59067177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).