4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C20H15ClN2O4S — CID 2926034

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1nc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2ccco2)sc1C
InChIInChI=1S/C20H15ClN2O4S/c1-10-11(2)28-20(22-10)23-16(14-4-3-9-27-14)15(18(25)19(23)26)17(24)12-5-7-13(21)8-6-12/h3-9,16,24H,1-2H3
InChIKeyOJNBPISZWHMADB-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.63
Rot. Bonds3

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 2926034) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID2926034
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1nc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2ccco2)sc1C
InChIInChI=1S/C20H15ClN2O4S/c1-10-11(2)28-20(22-10)23-16(14-4-3-9-27-14)15(18(25)19(23)26)17(24)12-5-7-13(21)8-6-12/h3-9,16,24H,1-2H3
InChIKeyOJNBPISZWHMADB-UHFFFAOYSA-N
XLogP4.63
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3523322
5-(4-chlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3805444
(4Z)-1-(4-chloro-2-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655242
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6197460
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132
methyl 2-[2-(furan-2-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3456587
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654286
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108654894
(4Z)-1-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606902
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3358814
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3501402
5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3414559

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 2926034) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione is Cc1nc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2ccco2)sc1C.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is OJNBPISZWHMADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-10-11(2)28-20(22-10)23-16(14-4-3-9-27-14)15(18(25)19(23)26)17(24)12-5-7-13(21)8-6-12/h3-9,16,24H,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 414.87 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2926034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).