(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C27H21BrN2O4S — CID 98375394

IUPAC(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C27H21BrN2O4S/c1-3-34-19-12-13-20-21(14-19)35-27(29-20)30-23(16-8-10-18(28)11-9-16)22(25(32)26(30)33)24(31)17-6-4-15(2)5-7-17/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyYVVDYSRPFIEOTM-AYWGPLOBSA-N
MW549.45 g/mol
LogP6.39
Rot. Bonds5

About (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98375394) has the molecular formula C27H21BrN2O4S and a molecular weight of 549.45 g/mol. Its IUPAC name is (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98375394
Molecular FormulaC27H21BrN2O4S
Molecular Weight549.45 g/mol
Exact Mass548.04
IUPAC Name(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(Br)cc3)sc2c1
InChIInChI=1S/C27H21BrN2O4S/c1-3-34-19-12-13-20-21(14-19)35-27(29-20)30-23(16-8-10-18(28)11-9-16)22(25(32)26(30)33)24(31)17-6-4-15(2)5-7-17/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyYVVDYSRPFIEOTM-AYWGPLOBSA-N
XLogP6.39
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.45
LogP ≤ 56.39
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'}

Analyze (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3386276
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6138628
5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3494939
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 41021854
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94481013
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3420340
(5S)-5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 94480973
5-(3,4-diethoxyphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3411652
1-(6-bromo-1,3-benzothiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4660189
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98379604
5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3713449
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3424873

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 98375394) is (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)cc4)[C@@H]3c3ccc(Br)cc3)sc2c1.
What is the InChIKey of (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YVVDYSRPFIEOTM-AYWGPLOBSA-N. The full InChI is InChI=1S/C27H21BrN2O4S/c1-3-34-19-12-13-20-21(14-19)35-27(29-20)30-23(16-8-10-18(28)11-9-16)22(25(32)26(30)33)24(31)17-6-4-15(2)5-7-17/h4-14,23,31H,3H2,1-2H3/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 549.45 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98375394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).