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

C22H26N2O3S — CID 54092237

IUPAC4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid
SMILESCCC(C)(CC(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1)C(=O)O
InChIInChI=1S/C22H26N2O3S/c1-3-22(2,21(26)27)13-19(25)23-17-9-4-6-15(12-17)10-11-20-24-18(14-28-20)16-7-5-8-16/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyMURDANMFMCHJQO-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.41
Rot. Bonds8

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

4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid (PubChem CID 54092237) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid
PubChem CID54092237
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid
SMILESCCC(C)(CC(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1)C(=O)O
InChIInChI=1S/C22H26N2O3S/c1-3-22(2,21(26)27)13-19(25)23-17-9-4-6-15(12-17)10-11-20-24-18(14-28-20)16-7-5-8-16/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyMURDANMFMCHJQO-UHFFFAOYSA-N
XLogP5.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid
CID 54069812
methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
CID 54043596
2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid
CID 54540855
methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
CID 67807566
methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate
CID 67808922
4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride
CID 67723463
4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole
CID 54482005
2-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-5-[2-[7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl]benzoic acid
CID 19927496
(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868057
2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid
CID 139681269
4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenoxy]-N'-hydrazinylbutanimidamide
CID 142060763
3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 139681270

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid (CID 54092237) is 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid is CCC(C)(CC(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1)C(=O)O.
What is the InChIKey of 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid?
The InChIKey is MURDANMFMCHJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-22(2,21(26)27)13-19(25)23-17-9-4-6-15(12-17)10-11-20-24-18(14-28-20)16-7-5-8-16/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid?
4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid has a molecular weight of 398.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 54092237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).