3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid

C20H18N2O2S — CID 14051189

IUPAC3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid
SMILESO=C(O)CCNc1cccc(/C=C/c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C20H18N2O2S/c23-20(24)11-12-21-17-8-4-5-15(13-17)9-10-19-22-18(14-25-19)16-6-2-1-3-7-16/h1-10,13-14,21H,11-12H2,(H,23,24)/b10-9+
InChIKeyUTQLBTLRERHLJI-MDZDMXLPSA-N
MW350.44 g/mol
LogP4.87
Rot. Bonds7

About 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid

3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid (PubChem CID 14051189) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid
PubChem CID14051189
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid
SMILESO=C(O)CCNc1cccc(/C=C/c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C20H18N2O2S/c23-20(24)11-12-21-17-8-4-5-15(13-17)9-10-19-22-18(14-25-19)16-6-2-1-3-7-16/h1-10,13-14,21H,11-12H2,(H,23,24)/b10-9+
InChIKeyUTQLBTLRERHLJI-MDZDMXLPSA-N
XLogP4.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]phenol
CID 135409428
3-[(E)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethenyl]phenol
CID 15477392
4-(4-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]-1,3-thiazole
CID 4204561
4-(4-methylphenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-1,3-thiazole
CID 6036018
N'-[3-[(E)-2-phenylethenyl]phenyl]ethane-1,2-diamine
CID 89340469
2-[2-(3-bromophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazole
CID 4690778
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814
2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid
CID 54540855
3-[[4-(3-fluorooxyphenyl)-1,3-thiazol-2-yl]methylamino]propanoic acid
CID 139355189
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
2-[(E)-2-(3-chlorophenyl)ethenyl]-4-(4-nitrophenyl)-1,3-thiazole
CID 6028763

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid?
The IUPAC name of 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid (CID 14051189) is 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid.
What is the SMILES notation for 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid?
The canonical SMILES for 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid is O=C(O)CCNc1cccc(/C=C/c2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid?
The InChIKey is UTQLBTLRERHLJI-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18N2O2S/c23-20(24)11-12-21-17-8-4-5-15(13-17)9-10-19-22-18(14-25-19)16-6-2-1-3-7-16/h1-10,13-14,21H,11-12H2,(H,23,24)/b10-9+.
What are the key properties of 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid?
3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid has a molecular weight of 350.44 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]anilino]propanoic acid is sourced from PubChem (CID 14051189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).