5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid

C26H23ClN2O3S — CID 121439545

IUPAC5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid
SMILESCCc1cccc(CC)c1-n1c(C)c(C(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIInChI=1S/C26H23ClN2O3S/c1-4-16-7-6-8-17(5-2)23(16)29-15(3)20(26(31)32)13-21(25(29)30)24-28-22(14-33-24)18-9-11-19(27)12-10-18/h6-14H,4-5H2,1-3H3,(H,31,32)
InChIKeyYUPVEGOHAMBNNQ-UHFFFAOYSA-N
MW479.00 g/mol
LogP6.41
Rot. Bonds6

About 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid

5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid (PubChem CID 121439545) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid
PubChem CID121439545
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid
SMILESCCc1cccc(CC)c1-n1c(C)c(C(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIInChI=1S/C26H23ClN2O3S/c1-4-16-7-6-8-17(5-2)23(16)29-15(3)20(26(31)32)13-21(25(29)30)24-28-22(14-33-24)18-9-11-19(27)12-10-18/h6-14H,4-5H2,1-3H3,(H,31,32)
InChIKeyYUPVEGOHAMBNNQ-UHFFFAOYSA-N
XLogP6.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid (CID 121439545) is 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid is CCc1cccc(CC)c1-n1c(C)c(C(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.
What is the InChIKey of 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is YUPVEGOHAMBNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-4-16-7-6-8-17(5-2)23(16)29-15(3)20(26(31)32)13-21(25(29)30)24-28-22(14-33-24)18-9-11-19(27)12-10-18/h6-14H,4-5H2,1-3H3,(H,31,32).
What are the key properties of 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid?
5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 479.00 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-(2,6-diethylphenyl)-2-methyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 121439545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).