ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C20H24N2O3S — CID 145468950

IUPACethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc(C(N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C20H24N2O3S/c1-4-25-20(24)14(3)9-13(2)10-16-12-26-19(22-16)18(21)11-15-5-7-17(23)8-6-15/h5-10,12,18,23H,4,11,21H2,1-3H3/b13-10+,14-9-
InChIKeyZOLIDLXMPLEYCV-RWNVEXOMSA-N
MW372.49 g/mol
LogP4.00
Rot. Bonds7

About ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 145468950) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
PubChem CID145468950
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc(C(N)Cc2ccc(O)cc2)n1
InChIInChI=1S/C20H24N2O3S/c1-4-25-20(24)14(3)9-13(2)10-16-12-26-19(22-16)18(21)11-15-5-7-17(23)8-6-15/h5-10,12,18,23H,4,11,21H2,1-3H3/b13-10+,14-9-
InChIKeyZOLIDLXMPLEYCV-RWNVEXOMSA-N
XLogP4.00
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 145468950) is ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)/C(C)=C\C(C)=C\c1csc(C(N)Cc2ccc(O)cc2)n1.
What is the InChIKey of ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is ZOLIDLXMPLEYCV-RWNVEXOMSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-25-20(24)14(3)9-13(2)10-16-12-26-19(22-16)18(21)11-15-5-7-17(23)8-6-15/h5-10,12,18,23H,4,11,21H2,1-3H3/b13-10+,14-9-.
What are the key properties of ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 372.49 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 145468950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).