3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one

C24H20N2O5S — CID 67343417

IUPAC3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4cccs4)[nH]c3=O)c2)cc(OC)c1O
InChIInChI=1S/C24H20N2O5S/c1-30-20-11-15(12-21(31-2)23(20)28)8-9-19(27)16-5-3-6-17(13-16)26-14-18(25-24(26)29)22-7-4-10-32-22/h3-14,28H,1-2H3,(H,25,29)/b9-8+
InChIKeySELDFOFNTKVJOX-CMDGGOBGSA-N
MW448.50 g/mol
LogP4.51
Rot. Bonds7

About 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one

3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one (PubChem CID 67343417) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one
PubChem CID67343417
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4cccs4)[nH]c3=O)c2)cc(OC)c1O
InChIInChI=1S/C24H20N2O5S/c1-30-20-11-15(12-21(31-2)23(20)28)8-9-19(27)16-5-3-6-17(13-16)26-14-18(25-24(26)29)22-7-4-10-32-22/h3-14,28H,1-2H3,(H,25,29)/b9-8+
InChIKeySELDFOFNTKVJOX-CMDGGOBGSA-N
XLogP4.51
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-phenyl-1H-imidazol-2-one
CID 77270255
3-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one
CID 67344051
3-[3-(3-phenylprop-2-enoyl)phenyl]-5-thiophen-2-yl-1H-imidazol-2-one
CID 77270464
3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-phenyl-1H-imidazol-2-one
CID 75254619
3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-one
CID 67342824
3-[3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one
CID 67340867
5-(furan-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one
CID 89432968
3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-naphthalen-2-yl-1H-imidazol-2-one
CID 89432959
3-[3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorofuran-2-yl)-1H-imidazol-2-one
CID 123458128
5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one
CID 77473324
5-(5-chlorofuran-2-yl)-3-[3-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-1H-imidazol-2-one
CID 77275878
3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-1H-imidazol-2-one
CID 162105002

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one?
The IUPAC name of 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one (CID 67343417) is 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one.
What is the SMILES notation for 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one?
The canonical SMILES for 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one is COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4cccs4)[nH]c3=O)c2)cc(OC)c1O.
What is the InChIKey of 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one?
The InChIKey is SELDFOFNTKVJOX-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-30-20-11-15(12-21(31-2)23(20)28)8-9-19(27)16-5-3-6-17(13-16)26-14-18(25-24(26)29)22-7-4-10-32-22/h3-14,28H,1-2H3,(H,25,29)/b9-8+.
What are the key properties of 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one?
3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one has a molecular weight of 448.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-5-thiophen-2-yl-1H-imidazol-2-one is sourced from PubChem (CID 67343417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).