3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid

C27H30N2O4S — CID 67330585

IUPAC3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
SMILESCCCCc1ccc(-c2nc(C)c(COc3ccc(C(CC(=O)O)C4=NOCC4)cc3)s2)cc1
InChIInChI=1S/C27H30N2O4S/c1-3-4-5-19-6-8-21(9-7-19)27-28-18(2)25(34-27)17-32-22-12-10-20(11-13-22)23(16-26(30)31)24-14-15-33-29-24/h6-13,23H,3-5,14-17H2,1-2H3,(H,30,31)
InChIKeyZJDIOVIOSUZIGO-UHFFFAOYSA-N
MW478.61 g/mol
LogP6.37
Rot. Bonds11

About 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid

3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid (PubChem CID 67330585) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
PubChem CID67330585
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
SMILESCCCCc1ccc(-c2nc(C)c(COc3ccc(C(CC(=O)O)C4=NOCC4)cc3)s2)cc1
InChIInChI=1S/C27H30N2O4S/c1-3-4-5-19-6-8-21(9-7-19)27-28-18(2)25(34-27)17-32-22-12-10-20(11-13-22)23(16-26(30)31)24-14-15-33-29-24/h6-13,23H,3-5,14-17H2,1-2H3,(H,30,31)
InChIKeyZJDIOVIOSUZIGO-UHFFFAOYSA-N
XLogP6.37
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic 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

3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid
CID 143640604
CID 158363316
CID 158363316
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
(3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 89291690
(4S)-4-benzyl-3-[(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;(3S)-3-[4-[[2-[4-(3-hydroxypropyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 158530181
3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 69189212
(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid
CID 162584446
(Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid
CID 89291726
ethyl 3-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl 3-ethoxy-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 157267984
3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 89291684
2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 20993428
2-[2-fluoro-4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 155547595

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid (CID 67330585) is 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid is CCCCc1ccc(-c2nc(C)c(COc3ccc(C(CC(=O)O)C4=NOCC4)cc3)s2)cc1.
What is the InChIKey of 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid?
The InChIKey is ZJDIOVIOSUZIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-3-4-5-19-6-8-21(9-7-19)27-28-18(2)25(34-27)17-32-22-12-10-20(11-13-22)23(16-26(30)31)24-14-15-33-29-24/h6-13,23H,3-5,14-17H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid?
3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid has a molecular weight of 478.61 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 67330585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).