4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid

C25H20N2O4S — CID 23436053

IUPAC4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C(=O)c2ccc(COc3cccnc3)cc2-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C25H20N2O4S/c1-2-21-23(25(29)30)32-24(27-21)22(28)19-11-10-16(15-31-18-9-6-12-26-14-18)13-20(19)17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,29,30)
InChIKeyYKXXMFRKPYLRGW-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.28
Rot. Bonds8

About 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 23436053) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid
PubChem CID23436053
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C(=O)c2ccc(COc3cccnc3)cc2-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C25H20N2O4S/c1-2-21-23(25(29)30)32-24(27-21)22(28)19-11-10-16(15-31-18-9-6-12-26-14-18)13-20(19)17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,29,30)
InChIKeyYKXXMFRKPYLRGW-UHFFFAOYSA-N
XLogP5.28
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid (CID 23436053) is 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid is CCc1nc(C(=O)c2ccc(COc3cccnc3)cc2-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YKXXMFRKPYLRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-2-21-23(25(29)30)32-24(27-21)22(28)19-11-10-16(15-31-18-9-6-12-26-14-18)13-20(19)17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,29,30).
What are the key properties of 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 23436053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).