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

C23H28N2O3S — CID 145468956

IUPACethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESC=CCc1cc(CC(N)c2nc(/C=C(C)/C=C(/C)C(=O)OCC)cs2)ccc1O
InChIInChI=1S/C23H28N2O3S/c1-5-7-18-12-17(8-9-21(18)26)13-20(24)22-25-19(14-29-22)11-15(3)10-16(4)23(27)28-6-2/h5,8-12,14,20,26H,1,6-7,13,24H2,2-4H3/b15-11+,16-10-
InChIKeyQXEDUOPPKUAOOL-NMDCVMFOSA-N
MW412.56 g/mol
LogP4.73
Rot. Bonds9

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

ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 145468956) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
PubChem CID145468956
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Nameethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESC=CCc1cc(CC(N)c2nc(/C=C(C)/C=C(/C)C(=O)OCC)cs2)ccc1O
InChIInChI=1S/C23H28N2O3S/c1-5-7-18-12-17(8-9-21(18)26)13-20(24)22-25-19(14-29-22)11-15(3)10-16(4)23(27)28-6-2/h5,8-12,14,20,26H,1,6-7,13,24H2,2-4H3/b15-11+,16-10-
InChIKeyQXEDUOPPKUAOOL-NMDCVMFOSA-N
XLogP4.73
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-hydroxy-3-prop-2-enylphenyl)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-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 145468956) is ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)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-hydroxy-3-prop-2-enylphenyl)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-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is C=CCc1cc(CC(N)c2nc(/C=C(C)/C=C(/C)C(=O)OCC)cs2)ccc1O.
What is the InChIKey of ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is QXEDUOPPKUAOOL-NMDCVMFOSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-5-7-18-12-17(8-9-21(18)26)13-20(24)22-25-19(14-29-22)11-15(3)10-16(4)23(27)28-6-2/h5,8-12,14,20,26H,1,6-7,13,24H2,2-4H3/b15-11+,16-10-.
What are the key properties of ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
ethyl (2Z,4E)-5-[2-[1-amino-2-(4-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 412.56 g/mol, XLogP of 4.73, 9 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-hydroxy-3-prop-2-enylphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 145468956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).