4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C27H22N2O4S — CID 3381782

IUPAC4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(=C(O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1
InChIInChI=1S/C27H22N2O4S/c1-15-8-11-17(12-9-15)24(30)22-23(18-6-4-5-7-20(18)33-3)29(26(32)25(22)31)27-28-19-13-10-16(2)14-21(19)34-27/h4-14,23,30H,1-3H3
InChIKeyYGPLIFMVKJUYLV-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.55
Rot. Bonds4

About 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3381782) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3381782
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(=C(O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1
InChIInChI=1S/C27H22N2O4S/c1-15-8-11-17(12-9-15)24(30)22-23(18-6-4-5-7-20(18)33-3)29(26(32)25(22)31)27-28-19-13-10-16(2)14-21(19)34-27/h4-14,23,30H,1-3H3
InChIKeyYGPLIFMVKJUYLV-UHFFFAOYSA-N
XLogP5.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.55
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

(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 41088135
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
(4E,5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98349643
4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3894437
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 1189658
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98316820
5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3447031
5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3526225
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 5451197
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 98348156
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98318975
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98347135

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3381782) is 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccccc1C1C(=C(O)c2ccc(C)cc2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1.
What is the InChIKey of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is YGPLIFMVKJUYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-15-8-11-17(12-9-15)24(30)22-23(18-6-4-5-7-20(18)33-3)29(26(32)25(22)31)27-28-19-13-10-16(2)14-21(19)34-27/h4-14,23,30H,1-3H3.
What are the key properties of 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 470.55 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3381782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).