(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione

C28H24N2O4S — CID 41021854

IUPAC(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24N2O4S/c1-4-34-20-12-10-19(11-13-20)25(31)23-24(18-8-5-16(2)6-9-18)30(27(33)26(23)32)28-29-21-14-7-17(3)15-22(21)35-28/h5-15,24,31H,4H2,1-3H3/t24-/m0/s1
InChIKeyBAMNYSRHNQKXPE-DEOSSOPVSA-N
MW484.58 g/mol
LogP5.94
Rot. Bonds5

About (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 41021854) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID41021854
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C28H24N2O4S/c1-4-34-20-12-10-19(11-13-20)25(31)23-24(18-8-5-16(2)6-9-18)30(27(33)26(23)32)28-29-21-14-7-17(3)15-22(21)35-28/h5-15,24,31H,4H2,1-3H3/t24-/m0/s1
InChIKeyBAMNYSRHNQKXPE-DEOSSOPVSA-N
XLogP5.94
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.94
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

(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-ethoxyphenyl)-hydroxymethylidene]-1-(6-ethyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98379604
5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3484105
(5R)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40916650
5-(4-ethoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3713449
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6138628
(4E,5S)-5-(4-bromophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375394
5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3484755
1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3420340
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98318975
(5S)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 40893723

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 41021854) is (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is BAMNYSRHNQKXPE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-4-34-20-12-10-19(11-13-20)25(31)23-24(18-8-5-16(2)6-9-18)30(27(33)26(23)32)28-29-21-14-7-17(3)15-22(21)35-28/h5-15,24,31H,4H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 484.58 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41021854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).