2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid

C22H28N2O3S — CID 6439428

IUPAC2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C(C)C)cs2)c1)C(=O)O
InChIInChI=1S/C22H28N2O3S/c1-5-22(6-2,21(26)27)13-19(25)23-17-9-7-8-16(12-17)10-11-20-24-18(14-28-20)15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,23,25)(H,26,27)/b11-10+
InChIKeyPGLNVMJTDKEOBE-ZHACJKMWSA-N
MW400.54 g/mol
LogP5.66
Rot. Bonds9

About 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid

2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid (PubChem CID 6439428) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid
PubChem CID6439428
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C(C)C)cs2)c1)C(=O)O
InChIInChI=1S/C22H28N2O3S/c1-5-22(6-2,21(26)27)13-19(25)23-17-9-7-8-16(12-17)10-11-20-24-18(14-28-20)15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,23,25)(H,26,27)/b11-10+
InChIKeyPGLNVMJTDKEOBE-ZHACJKMWSA-N
XLogP5.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Cinalukast
CID 6436135
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 737888
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]hexanamide
CID 2701305
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-phenylacetamide
CID 2110568
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]cyclohexanecarboxamide
CID 852164
3-methyl-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 885028
4-Oxo-4-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]butanoic acid
CID 2110557
2-methyl-N-[3-(2-phenyl(1,3-thiazol-4-yl))phenyl]propanamide
CID 2110573
6-((2-(2-Phenylthiazol-4-yl)ethyl)carbamoyl)cyclohex-3-enecarboxylic acid
CID 6623460
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]pentanamide
CID 7065716
3-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide;hydrochloride
CID 15945294
US9604977, Example 28
CID 118185314

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid (CID 6439428) is 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid is CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C(C)C)cs2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid?
The InChIKey is PGLNVMJTDKEOBE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-5-22(6-2,21(26)27)13-19(25)23-17-9-7-8-16(12-17)10-11-20-24-18(14-28-20)15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,23,25)(H,26,27)/b11-10+.
What are the key properties of 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid?
2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid has a molecular weight of 400.54 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-oxo-4-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]butanoic acid is sourced from PubChem (CID 6439428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).