(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C27H21FN2O4S — CID 41058737

IUPAC(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2F)c1
InChIInChI=1S/C27H21FN2O4S/c1-14-11-15(2)22-20(12-14)35-27(29-22)30-23(18-9-4-5-10-19(18)28)21(25(32)26(30)33)24(31)16-7-6-8-17(13-16)34-3/h4-13,23,31H,1-3H3/t23-/m1/s1
InChIKeyDXOVPMZAXLWGMS-HSZRJFAPSA-N
MW488.54 g/mol
LogP5.69
Rot. Bonds4

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

(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 41058737) has the molecular formula C27H21FN2O4S and a molecular weight of 488.54 g/mol. Its IUPAC name is (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID41058737
Molecular FormulaC27H21FN2O4S
Molecular Weight488.54 g/mol
Exact Mass488.12
IUPAC Name(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2F)c1
InChIInChI=1S/C27H21FN2O4S/c1-14-11-15(2)22-20(12-14)35-27(29-22)30-23(18-9-4-5-10-19(18)28)21(25(32)26(30)33)24(31)16-7-6-8-17(13-16)34-3/h4-13,23,31H,1-3H3/t23-/m1/s1
InChIKeyDXOVPMZAXLWGMS-HSZRJFAPSA-N
XLogP5.69
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.69
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-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)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-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3719203
(4E)-5-(4-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6048955
(4E,5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98374217
(4E,5R)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 98374219
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98319527
(4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6164940
(4E)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6308389
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4628074
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 4711017
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 41078797
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 41084781
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5194512

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 41058737) is (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@@H]2c2ccccc2F)c1.
What is the InChIKey of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DXOVPMZAXLWGMS-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H21FN2O4S/c1-14-11-15(2)22-20(12-14)35-27(29-22)30-23(18-9-4-5-10-19(18)28)21(25(32)26(30)33)24(31)16-7-6-8-17(13-16)34-3/h4-13,23,31H,1-3H3/t23-/m1/s1.
What are the key properties of (5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 488.54 g/mol, XLogP of 5.69, 4 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-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41058737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).