(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C30H28N2O4S — CID 108719821

IUPAC(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H28N2O4S/c1-5-36-21-10-8-9-19(17-21)26(33)24-25(18-13-15-20(16-14-18)30(2,3)4)32(28(35)27(24)34)29-31-22-11-6-7-12-23(22)37-29/h6-17,25,33H,5H2,1-4H3/b26-24+
InChIKeyIWIBRAYJBNRHCY-SHHOIMCASA-N
MW512.63 g/mol
LogP6.62
Rot. Bonds5

About (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108719821) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108719821
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C30H28N2O4S/c1-5-36-21-10-8-9-19(17-21)26(33)24-25(18-13-15-20(16-14-18)30(2,3)4)32(28(35)27(24)34)29-31-22-11-6-7-12-23(22)37-29/h6-17,25,33H,5H2,1-4H3/b26-24+
InChIKeyIWIBRAYJBNRHCY-SHHOIMCASA-N
XLogP6.62
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.62
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

(4Z)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 118729144
5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5208989
(4E)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6302007
(5S)-5-(4-tert-butylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 94481015
1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5120184
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 5118684
5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 5118811
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 6313390
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94484380
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40916650
(4E)-5-(4-tert-butylphenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6119589
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6138628

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108719821) is (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is IWIBRAYJBNRHCY-SHHOIMCASA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-5-36-21-10-8-9-19(17-21)26(33)24-25(18-13-15-20(16-14-18)30(2,3)4)32(28(35)27(24)34)29-31-22-11-6-7-12-23(22)37-29/h6-17,25,33H,5H2,1-4H3/b26-24+.
What are the key properties of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 512.63 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).