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

C21H16N4O6S — CID 40528975

IUPAC(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N4O6S/c1-11-22-23-21(32-11)24-17(13-4-3-5-14(10-13)25(29)30)16(19(27)20(24)28)18(26)12-6-8-15(31-2)9-7-12/h3-10,17,26H,1-2H3/t17-/m1/s1
InChIKeyQOVASNGETXUNTC-QGZVFWFLSA-N
MW452.45 g/mol
LogP3.39
Rot. Bonds5

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

(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 40528975) has the molecular formula C21H16N4O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID40528975
Molecular FormulaC21H16N4O6S
Molecular Weight452.45 g/mol
Exact Mass452.08
IUPAC Name(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16N4O6S/c1-11-22-23-21(32-11)24-17(13-4-3-5-14(10-13)25(29)30)16(19(27)20(24)28)18(26)12-6-8-15(31-2)9-7-12/h3-10,17,26H,1-2H3/t17-/m1/s1
InChIKeyQOVASNGETXUNTC-QGZVFWFLSA-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

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 23906810
(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
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4298310
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121919
(5S)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40916823
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6119277
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6122052
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40841592
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98387351
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6287729
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40588219
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5167847

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 40528975) is (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is QOVASNGETXUNTC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16N4O6S/c1-11-22-23-21(32-11)24-17(13-4-3-5-14(10-13)25(29)30)16(19(27)20(24)28)18(26)12-6-8-15(31-2)9-7-12/h3-10,17,26H,1-2H3/t17-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-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 (5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40528975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).