(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C30H28N2O4S — CID 6119927

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C30H28N2O4S/c1-3-4-8-17-36-22-14-12-20(13-15-22)26-25(27(33)21-9-6-5-7-10-21)28(34)29(35)32(26)30-31-23-16-11-19(2)18-24(23)37-30/h5-7,9-16,18,26,33H,3-4,8,17H2,1-2H3/b27-25+
InChIKeyVSGILCLAAWJNGP-IMVLJIQESA-N
MW512.63 g/mol
LogP6.80
Rot. Bonds8

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

(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6119927) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6119927
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C30H28N2O4S/c1-3-4-8-17-36-22-14-12-20(13-15-22)26-25(27(33)21-9-6-5-7-10-21)28(34)29(35)32(26)30-31-23-16-11-19(2)18-24(23)37-30/h5-7,9-16,18,26,33H,3-4,8,17H2,1-2H3/b27-25+
InChIKeyVSGILCLAAWJNGP-IMVLJIQESA-N
XLogP6.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-(4-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6120327
(4E)-5-(4-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6120079
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 6051780
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 98316067
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98321682
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 41021854
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 5451197
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3497479
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 6308208
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6119784
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6308299
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98323037

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6119927) is (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VSGILCLAAWJNGP-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-3-4-8-17-36-22-14-12-20(13-15-22)26-25(27(33)21-9-6-5-7-10-21)28(34)29(35)32(26)30-31-23-16-11-19(2)18-24(23)37-30/h5-7,9-16,18,26,33H,3-4,8,17H2,1-2H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.63 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6119927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).