4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

C29H22N2O4S — CID 4696258

IUPAC4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H22N2O4S/c32-24(16-11-20-7-3-1-4-8-20)25-26(31(28(34)27(25)33)29-30-17-18-36-29)22-12-14-23(15-13-22)35-19-21-9-5-2-6-10-21/h1-18,26,33H,19H2
InChIKeyBAIZPYPKEIMIAS-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.90
Rot. Bonds8

About 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one

4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 4696258) has the molecular formula C29H22N2O4S and a molecular weight of 494.57 g/mol. Its IUPAC name is 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
PubChem CID4696258
Molecular FormulaC29H22N2O4S
Molecular Weight494.57 g/mol
Exact Mass494.13
IUPAC Name4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
SMILESO=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H22N2O4S/c32-24(16-11-20-7-3-1-4-8-20)25-26(31(28(34)27(25)33)29-30-17-18-36-29)22-12-14-23(15-13-22)35-19-21-9-5-2-6-10-21/h1-18,26,33H,19H2
InChIKeyBAIZPYPKEIMIAS-UHFFFAOYSA-N
XLogP5.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.90
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

2-(4-hexoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6189027
1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696358
4-hydroxy-2-(3-phenoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 6188993
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
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
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
1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696852
4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696770
1-(4-ethoxyphenyl)-4-hydroxy-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4972723
4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696980
1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4696611

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 4696258) is 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2nccs2)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
The InChIKey is BAIZPYPKEIMIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4S/c32-24(16-11-20-7-3-1-4-8-20)25-26(31(28(34)27(25)33)29-30-17-18-36-29)22-12-14-23(15-13-22)35-19-21-9-5-2-6-10-21/h1-18,26,33H,19H2.
What are the key properties of 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 494.57 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).