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

C27H20Cl2N2O4S — CID 6167935

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

(4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6167935) has the molecular formula C27H20Cl2N2O4S and a molecular weight of 539.44 g/mol. Its IUPAC name is (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6167935
• Molecular Formula: C27H20Cl2N2O4S
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.05
• IUPAC Name: (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C27H20Cl2N2O4S/c1-13-10-14(2)22-20(11-13)36-27(30-22)31-23(16-6-9-18(28)19(29)12-16)21(25(33)26(31)34)24(32)15-4-7-17(35-3)8-5-15/h4-12,23,32H,1-3H3/b24-21+
• InChIKey: MEOBGETZKKFLJB-DARPEHSRSA-N
• XLogP: 6.85
• 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	539.44
LogP ≤ 5	6.85
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)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6167935) is (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is MEOBGETZKKFLJB-DARPEHSRSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4S/c1-13-10-14(2)22-20(11-13)36-27(30-22)31-23(16-6-9-18(28)19(29)12-16)21(25(33)26(31)34)24(32)15-4-7-17(35-3)8-5-15/h4-12,23,32H,1-3H3/b24-21+.

What are the key properties of (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 539.44 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3,4-dichlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6167935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).