(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C22H18FN3O5S — CID 6620725

IUPAC(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC
InChIInChI=1S/C22H18FN3O5S/c1-11-24-25-22(32-11)26-18(13-6-9-15(30-2)16(10-13)31-3)17(20(28)21(26)29)19(27)12-4-7-14(23)8-5-12/h4-10,18,27H,1-3H3/b19-17-
InChIKeyAWZHFSSKDLMJJG-ZPHPHTNESA-N
MW455.47 g/mol
LogP3.63
Rot. Bonds5

About (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6620725) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID6620725
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC
InChIInChI=1S/C22H18FN3O5S/c1-11-24-25-22(32-11)26-18(13-6-9-15(30-2)16(10-13)31-3)17(20(28)21(26)29)19(27)12-4-7-14(23)8-5-12/h4-10,18,27H,1-3H3/b19-17-
InChIKeyAWZHFSSKDLMJJG-ZPHPHTNESA-N
XLogP3.63
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6074440
(4E)-5-(3-ethoxy-4-propoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6171444
(4Z)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 53495143
(4Z)-5-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 117064976
5-(4-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3475784
(4Z)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 18813498
(5S)-5-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6753488
ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3371760
4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3941407
(4E)-5-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6078326
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4634392
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 40964071

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 6620725) is (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC.
What is the InChIKey of (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is AWZHFSSKDLMJJG-ZPHPHTNESA-N. The full InChI is InChI=1S/C22H18FN3O5S/c1-11-24-25-22(32-11)26-18(13-6-9-15(30-2)16(10-13)31-3)17(20(28)21(26)29)19(27)12-4-7-14(23)8-5-12/h4-10,18,27H,1-3H3/b19-17-.
What are the key properties of (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 455.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6620725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).