4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

C23H28N2O3S — CID 6436135

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IUPAC4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
InChIInChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+
InChIKeyBZMKNPGKXJAIDV-VAWYXSNFSA-N
MW412.56 g/mol
LogP5.80
Rot. Bonds9

About 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid

4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 6436135) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID6436135
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O
InChIInChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+
InChIKeyBZMKNPGKXJAIDV-VAWYXSNFSA-N
XLogP5.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Mci 826
CID 6439428
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
US9604977, Example 28
CID 118185314
4-[3-[2-(4-Cyclobutyl-2-thiazolyl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid
CID 71350
2-[(5S)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8251793
2-[(5R)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-1,3-thiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8251801
2-[2-[2-Oxo-2-[3-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-4-yl]acetic acid
CID 9153931

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid (CID 6436135) is 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O.
What is the InChIKey of 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is BZMKNPGKXJAIDV-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+.
What are the key properties of 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 412.56 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 6436135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).