4-[[3-[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 10227962

IUPAC4-[[3-[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)nc1CCOc1cccc(Cc2cn(-c3nccs3)cc2C(=O)O)c1
InChIInChI=1S/C27H23N3O4S/c1-18-24(29-25(34-18)20-7-3-2-4-8-20)10-12-33-22-9-5-6-19(15-22)14-21-16-30(17-23(21)26(31)32)27-28-11-13-35-27/h2-9,11,13,15-17H,10,12,14H2,1H3,(H,31,32)
InChIKeyVNDKPLBNABETEQ-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.81
Rot. Bonds9

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

4-[[3-[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 10227962) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[[3-[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-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
PubChem CID10227962
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name4-[[3-[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)nc1CCOc1cccc(Cc2cn(-c3nccs3)cc2C(=O)O)c1
InChIInChI=1S/C27H23N3O4S/c1-18-24(29-25(34-18)20-7-3-2-4-8-20)10-12-33-22-9-5-6-19(15-22)14-21-16-30(17-23(21)26(31)32)27-28-11-13-35-27/h2-9,11,13,15-17H,10,12,14H2,1H3,(H,31,32)
InChIKeyVNDKPLBNABETEQ-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-[[3-[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-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid (CID 10227962) is 4-[[3-[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-[[3-[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-[[3-[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)nc1CCOc1cccc(Cc2cn(-c3nccs3)cc2C(=O)O)c1.
What is the InChIKey of 4-[[3-[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 VNDKPLBNABETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-18-24(29-25(34-18)20-7-3-2-4-8-20)10-12-33-22-9-5-6-19(15-22)14-21-16-30(17-23(21)26(31)32)27-28-11-13-35-27/h2-9,11,13,15-17H,10,12,14H2,1H3,(H,31,32).
What are the key properties of 4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid?
4-[[3-[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-[[3-[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 10227962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).