(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C21H16N4O6S — CID 98351972

IUPAC(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H16N4O6S/c1-11-22-23-21(32-11)24-17(12-3-7-14(8-4-12)25(29)30)16(19(27)20(24)28)18(26)13-5-9-15(31-2)10-6-13/h3-10,17,26H,1-2H3/b18-16+/t17-/m1/s1
InChIKeyZYMITXVWBHLENY-GROYHEBESA-N
MW452.45 g/mol
LogP3.39
Rot. Bonds5

About (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98351972) has the molecular formula C21H16N4O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98351972
Molecular FormulaC21H16N4O6S
Molecular Weight452.45 g/mol
Exact Mass452.08
IUPAC Name(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H16N4O6S/c1-11-22-23-21(32-11)24-17(12-3-7-14(8-4-12)25(29)30)16(19(27)20(24)28)18(26)13-5-9-15(31-2)10-6-13/h3-10,17,26H,1-2H3/b18-16+/t17-/m1/s1
InChIKeyZYMITXVWBHLENY-GROYHEBESA-N
XLogP3.39
TPSA135.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40588219
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98387351
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40528975
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6074440
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 23761853
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3703967
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
methyl 2-[(2S,3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98378429
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3146579
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3941407
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98333695

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98351972) is (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is ZYMITXVWBHLENY-GROYHEBESA-N. The full InChI is InChI=1S/C21H16N4O6S/c1-11-22-23-21(32-11)24-17(12-3-7-14(8-4-12)25(29)30)16(19(27)20(24)28)18(26)13-5-9-15(31-2)10-6-13/h3-10,17,26H,1-2H3/b18-16+/t17-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 452.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98351972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).