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

C22H16N4O5S — CID 4696744

IUPAC4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCc1nnc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C22H16N4O5S/c1-13-23-24-22(32-13)25-19(15-8-10-16(11-9-15)26(30)31)18(20(28)21(25)29)17(27)12-7-14-5-3-2-4-6-14/h2-12,19,28H,1H3
InChIKeyDEUQVCWADLUVEG-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.94
Rot. Bonds6

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

4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696744) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
PubChem CID4696744
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC Name4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
SMILESCc1nnc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C22H16N4O5S/c1-13-23-24-22(32-13)25-19(15-8-10-16(11-9-15)26(30)31)18(20(28)21(25)29)17(27)12-7-14-5-3-2-4-6-14/h2-12,19,28H,1H3
InChIKeyDEUQVCWADLUVEG-UHFFFAOYSA-N
XLogP3.94
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3555035
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696996
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-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188884
4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189438
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
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
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
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112565
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is Cc1nnc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
The InChIKey is DEUQVCWADLUVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c1-13-23-24-22(32-13)25-19(15-8-10-16(11-9-15)26(30)31)18(20(28)21(25)29)17(27)12-7-14-5-3-2-4-6-14/h2-12,19,28H,1H3.
What are the key properties of 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?
4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 448.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).