2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid

C25H24N2O3S — CID 54540855

IUPAC2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C25H24N2O3S/c28-23(13-12-18-6-1-2-10-21(18)25(29)30)26-20-9-3-5-17(15-20)11-14-24-27-22(16-31-24)19-7-4-8-19/h1-3,5-6,9-11,14-16,19H,4,7-8,12-13H2,(H,26,28)(H,29,30)
InChIKeyZDCHVOKCXLDMKB-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.85
Rot. Bonds8

About 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid

2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid (PubChem CID 54540855) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid
PubChem CID54540855
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid
SMILESO=C(CCc1ccccc1C(=O)O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C25H24N2O3S/c28-23(13-12-18-6-1-2-10-21(18)25(29)30)26-20-9-3-5-17(15-20)11-14-24-27-22(16-31-24)19-7-4-8-19/h1-3,5-6,9-11,14-16,19H,4,7-8,12-13H2,(H,26,28)(H,29,30)
InChIKeyZDCHVOKCXLDMKB-UHFFFAOYSA-N
XLogP5.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
CID 54043596
4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 54092237
methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
CID 67807566
3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid
CID 54069812
methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate
CID 67808922
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
4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole
CID 54482005
3-(2-chlorophenyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)propanamide
CID 32868458
3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid
CID 14051189
(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868057
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(2,4-dimethylphenyl)propanamide
CID 32868420
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid (CID 54540855) is 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid is O=C(CCc1ccccc1C(=O)O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid?
The InChIKey is ZDCHVOKCXLDMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c28-23(13-12-18-6-1-2-10-21(18)25(29)30)26-20-9-3-5-17(15-20)11-14-24-27-22(16-31-24)19-7-4-8-19/h1-3,5-6,9-11,14-16,19H,4,7-8,12-13H2,(H,26,28)(H,29,30).
What are the key properties of 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid?
2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid has a molecular weight of 432.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 54540855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).