4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C28H20N2O4S — CID 6188993

IUPAC4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nccs2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H20N2O4S/c31-23(15-14-19-8-3-1-4-9-19)24-25(30(27(33)26(24)32)28-29-16-17-35-28)20-10-7-13-22(18-20)34-21-11-5-2-6-12-21/h1-18,25,32H/b15-14+
InChIKeyCSFWJWPPAJXSDV-CCEZHUSRSA-N
MW480.55 g/mol
LogP6.12
Rot. Bonds7

About 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 6188993) has the molecular formula C28H20N2O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
PubChem CID6188993
Molecular FormulaC28H20N2O4S
Molecular Weight480.55 g/mol
Exact Mass480.11
IUPAC Name4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nccs2)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H20N2O4S/c31-23(15-14-19-8-3-1-4-9-19)24-25(30(27(33)26(24)32)28-29-16-17-35-28)20-10-7-13-22(18-20)34-21-11-5-2-6-12-21/h1-18,25,32H/b15-14+
InChIKeyCSFWJWPPAJXSDV-CCEZHUSRSA-N
XLogP6.12
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 4696258
2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6189027
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6189022
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696856
ethyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188894
4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6189004
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-phenoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696602
prop-2-enyl 2-[4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188943
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189524
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189118
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189525
4-hydroxy-2-(3-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189707

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 6188993) is 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nccs2)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is CSFWJWPPAJXSDV-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H20N2O4S/c31-23(15-14-19-8-3-1-4-9-19)24-25(30(27(33)26(24)32)28-29-16-17-35-28)20-10-7-13-22(18-20)34-21-11-5-2-6-12-21/h1-18,25,32H/b15-14+.
What are the key properties of 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 480.55 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 6188993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).