4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C23H19N3O4S — CID 4696770

IUPAC4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C23H19N3O4S/c1-14-24-25-23(31-14)26-20(16-9-11-17(30-2)12-10-16)19(21(28)22(26)29)18(27)13-8-15-6-4-3-5-7-15/h3-13,20,28H,1-2H3
InChIKeyZYRVABHLIPYHMQ-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.04
Rot. Bonds6

About 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696770) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4696770
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C23H19N3O4S/c1-14-24-25-23(31-14)26-20(16-9-11-17(30-2)12-10-16)19(21(28)22(26)29)18(27)13-8-15-6-4-3-5-7-15/h3-13,20,28H,1-2H3
InChIKeyZYRVABHLIPYHMQ-UHFFFAOYSA-N
XLogP4.04
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696744
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 6189503
ethyl 2-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188909
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41021135
2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696756
2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189501
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
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696786
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
2-(4-fluorophenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696796
methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696094
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1050262

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1.
What is the InChIKey of 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is ZYRVABHLIPYHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-14-24-25-23(31-14)26-20(16-9-11-17(30-2)12-10-16)19(21(28)22(26)29)18(27)13-8-15-6-4-3-5-7-15/h3-13,20,28H,1-2H3.
What are the key properties of 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 433.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).