(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C27H21ClN2O3S — CID 108715136

IUPAC(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C27H21ClN2O3S/c1-3-16-7-9-17(10-8-16)24(31)22-23(18-6-4-5-15(2)13-18)30(26(33)25(22)32)27-29-20-12-11-19(28)14-21(20)34-27/h4-14,23,31H,3H2,1-2H3/b24-22+
InChIKeyFEJHIJNVTJAOPC-ZNTNEXAZSA-N
MW489.00 g/mol
LogP6.45
Rot. Bonds4

About (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715136) has the molecular formula C27H21ClN2O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108715136
Molecular FormulaC27H21ClN2O3S
Molecular Weight489.00 g/mol
Exact Mass488.10
IUPAC Name(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C27H21ClN2O3S/c1-3-16-7-9-17(10-8-16)24(31)22-23(18-6-4-5-15(2)13-18)30(26(33)25(22)32)27-29-20-12-11-19(28)14-21(20)34-27/h4-14,23,31H,3H2,1-2H3/b24-22+
InChIKeyFEJHIJNVTJAOPC-ZNTNEXAZSA-N
XLogP6.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714984
(4E)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714996
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98345804
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714970
(4E,5S)-5-(3-bromophenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98352805
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108715125
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98348581
1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3837053
(5S)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40859375
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714968
(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-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108715127

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108715136) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(C)c2)cc1.
What is the InChIKey of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FEJHIJNVTJAOPC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21ClN2O3S/c1-3-16-7-9-17(10-8-16)24(31)22-23(18-6-4-5-15(2)13-18)30(26(33)25(22)32)27-29-20-12-11-19(28)14-21(20)34-27/h4-14,23,31H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 489.00 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).