(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H21FN2O4S — CID 98348012

IUPAC(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C27H21FN2O4S/c1-3-15-4-13-20-21(14-15)35-27(29-20)30-23(16-7-11-19(34-2)12-8-16)22(25(32)26(30)33)24(31)17-5-9-18(28)10-6-17/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyXOVVLJFGCOODFU-AYWGPLOBSA-N
MW488.54 g/mol
LogP5.63
Rot. Bonds5

About (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98348012) has the molecular formula C27H21FN2O4S and a molecular weight of 488.54 g/mol. Its IUPAC name is (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98348012
Molecular FormulaC27H21FN2O4S
Molecular Weight488.54 g/mol
Exact Mass488.12
IUPAC Name(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1
InChIInChI=1S/C27H21FN2O4S/c1-3-15-4-13-20-21(14-15)35-27(29-20)30-23(16-7-11-19(34-2)12-8-16)22(25(32)26(30)33)24(31)17-5-9-18(28)10-6-17/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyXOVVLJFGCOODFU-AYWGPLOBSA-N
XLogP5.63
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.63
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

(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 40879640
(4E)-5-(3,4-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6078326
(4E,5R)-5-(4-tert-butylphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98353130
(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-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6282946
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3671774
(4E)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6067736
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108700012
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714996
methyl 4-[1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3272172
(4E)-5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6061459
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40994201

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 98348012) is (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)[C@@H]3c3ccc(OC)cc3)sc2c1.
What is the InChIKey of (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XOVVLJFGCOODFU-AYWGPLOBSA-N. The full InChI is InChI=1S/C27H21FN2O4S/c1-3-15-4-13-20-21(14-15)35-27(29-20)30-23(16-7-11-19(34-2)12-8-16)22(25(32)26(30)33)24(31)17-5-9-18(28)10-6-17/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98348012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).