(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

C28H23FN2O4S — CID 98345480

About (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

(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 (PubChem CID 98345480) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 98345480
• Molecular Formula: C28H23FN2O4S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.14
• IUPAC Name: (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
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1C
• InChI: InChI=1S/C28H23FN2O4S/c1-14-11-16(3)23-21(12-14)36-28(30-23)31-24(17-5-8-19(29)9-6-17)22(26(33)27(31)34)25(32)18-7-10-20(35-4)15(2)13-18/h5-13,24,32H,1-4H3/b25-22+/t24-/m0/s1
• InChIKey: OTCVZTDYBABZES-UVDRRRQGSA-N
• XLogP: 6.00
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)[C@H]2c2ccc(F)cc2)cc1C.

What is the InChIKey of (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?

The InChIKey is OTCVZTDYBABZES-UVDRRRQGSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c1-14-11-16(3)23-21(12-14)36-28(30-23)31-24(17-5-8-19(29)9-6-17)22(26(33)27(31)34)25(32)18-7-10-20(35-4)15(2)13-18/h5-13,24,32H,1-4H3/b25-22+/t24-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 502.57 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 98345480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).