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

C22H21N3O4S — CID 23402757

IUPAC4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
SMILESCc1nc(CCOc2cccc(Cc3cn(-c4nccs4)cc3C(=O)O)c2)c(C)o1
InChIInChI=1S/C22H21N3O4S/c1-14-20(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/h3-5,7,9,11-13H,6,8,10H2,1-2H3,(H,26,27)
InChIKeyAPLHGAWKVXFWTE-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.45
Rot. Bonds8

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

4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid (PubChem CID 23402757) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 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.

Molecular Properties

Compound Name4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
PubChem CID23402757
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
SMILESCc1nc(CCOc2cccc(Cc3cn(-c4nccs4)cc3C(=O)O)c2)c(C)o1
InChIInChI=1S/C22H21N3O4S/c1-14-20(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/h3-5,7,9,11-13H,6,8,10H2,1-2H3,(H,26,27)
InChIKeyAPLHGAWKVXFWTE-UHFFFAOYSA-N
XLogP4.45
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 23402757) 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.
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?
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 is Cc1nc(CCOc2cccc(Cc3cn(-c4nccs4)cc3C(=O)O)c2)c(C)o1.
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?
The InChIKey is APLHGAWKVXFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-14-20(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/h3-5,7,9,11-13H,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?
4-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 23402757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).