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

C28H23FN2O4S — CID 40916569

IUPAC(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C28H23FN2O4S/c1-4-35-20-11-7-17(8-12-20)24-22(25(32)18-5-9-19(29)10-6-18)26(33)27(34)31(24)28-30-23-16(3)13-15(2)14-21(23)36-28/h5-14,24,32H,4H2,1-3H3/t24-/m0/s1
InChIKeyDMCVBSVKLXTYOS-DEOSSOPVSA-N
MW502.57 g/mol
LogP6.08
Rot. Bonds5

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

(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 40916569) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID40916569
Molecular FormulaC28H23FN2O4S
Molecular Weight502.57 g/mol
Exact Mass502.14
IUPAC Name(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C28H23FN2O4S/c1-4-35-20-11-7-17(8-12-20)24-22(25(32)18-5-9-19(29)10-6-18)26(33)27(34)31(24)28-30-23-16(3)13-15(2)14-21(23)36-28/h5-14,24,32H,4H2,1-3H3/t24-/m0/s1
InChIKeyDMCVBSVKLXTYOS-DEOSSOPVSA-N
XLogP6.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.08
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 (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]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

(4E,5S)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98322452
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98387157
(4E,5R)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98320971
5-(3,4-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4314689
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 4540974
methyl 4-[(3E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6289480
(4E,5R)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98378396
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98319282
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 4635732
5-(2,3-dimethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3698004
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4271988
(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98345480

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 40916569) is (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is DMCVBSVKLXTYOS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-4-35-20-11-7-17(8-12-20)24-22(25(32)18-5-9-19(29)10-6-18)26(33)27(34)31(24)28-30-23-16(3)13-15(2)14-21(23)36-28/h5-14,24,32H,4H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 502.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 40916569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).