4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C28H23ClN2O4S — CID 3790912

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1
InChIInChI=1S/C28H23ClN2O4S/c1-3-16-5-14-21-22(15-16)36-28(30-21)31-24(17-8-12-20(13-9-17)35-4-2)23(26(33)27(31)34)25(32)18-6-10-19(29)11-7-18/h5-15,24,32H,3-4H2,1-2H3
InChIKeyQYIOPETXOBDEPW-UHFFFAOYSA-N
MW519.02 g/mol
LogP6.54
Rot. Bonds6

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3790912) has the molecular formula C28H23ClN2O4S and a molecular weight of 519.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3790912
Molecular FormulaC28H23ClN2O4S
Molecular Weight519.02 g/mol
Exact Mass518.11
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1
InChIInChI=1S/C28H23ClN2O4S/c1-3-16-5-14-21-22(15-16)36-28(30-21)31-24(17-8-12-20(13-9-17)35-4-2)23(26(33)27(31)34)25(32)18-6-10-19(29)11-7-18/h5-15,24,32H,3-4H2,1-2H3
InChIKeyQYIOPETXOBDEPW-UHFFFAOYSA-N
XLogP6.54
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.54
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

5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 4978921
(5R)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 41079535
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98379604
5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3484105
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98349825
(5R)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40982812
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98345804
methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3337168
(5S)-5-(4-chlorophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40859259
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 6119648
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6118744
(4E,5S)-5-(4-tert-butylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98352669

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3790912) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is QYIOPETXOBDEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O4S/c1-3-16-5-14-21-22(15-16)36-28(30-21)31-24(17-8-12-20(13-9-17)35-4-2)23(26(33)27(31)34)25(32)18-6-10-19(29)11-7-18/h5-15,24,32H,3-4H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 519.02 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3790912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).