(4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C20H21N3O6S — CID 146023965

IUPAC(4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2C2COC(C)(C)O2)ccc1C
InChIInChI=1S/C20H21N3O6S/c1-10-5-6-11(7-12(10)27-4)16(24)14-15(13-8-28-20(2,3)29-13)23(18(26)17(14)25)19-22-21-9-30-19/h5-7,9,13,15,24H,8H2,1-4H3/b16-14+
InChIKeyPZXRIFPDEHOVIB-JQIJEIRASA-N
MW431.47 g/mol
LogP2.26
Rot. Bonds4

About (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 146023965) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID146023965
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name(4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2C2COC(C)(C)O2)ccc1C
InChIInChI=1S/C20H21N3O6S/c1-10-5-6-11(7-12(10)27-4)16(24)14-15(13-8-28-20(2,3)29-13)23(18(26)17(14)25)19-22-21-9-30-19/h5-7,9,13,15,24H,8H2,1-4H3/b16-14+
InChIKeyPZXRIFPDEHOVIB-JQIJEIRASA-N
XLogP2.26
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.26
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'}

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Related Compounds

(4E)-5-[5-(dimethylamino)furan-2-yl]-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023414
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(1H-imidazol-5-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023330
(4E,5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428698
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6995722
(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023412
(4Z)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6614148
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)-5-thiophen-3-ylpyrrolidine-2,3-dione
CID 146023364
(4E,5R)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428740
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40846278
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(1H-imidazol-5-yl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 146023979
(4E)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593781
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 39853058

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 146023965) is (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)C2C2COC(C)(C)O2)ccc1C.
What is the InChIKey of (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PZXRIFPDEHOVIB-JQIJEIRASA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-10-5-6-11(7-12(10)27-4)16(24)14-15(13-8-28-20(2,3)29-13)23(18(26)17(14)25)19-22-21-9-30-19/h5-7,9,13,15,24H,8H2,1-4H3/b16-14+.
What are the key properties of (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 431.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-[hydroxy-(3-methoxy-4-methylphenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 146023965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).