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

C27H20Cl2N2O4S — CID 18828933

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

(4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18828933) has the molecular formula C27H20Cl2N2O4S and a molecular weight of 539.44 g/mol. Its IUPAC name is (4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18828933
• Molecular Formula: C27H20Cl2N2O4S
• Molecular Weight: 539.44 g/mol
• Exact Mass: 538.05
• IUPAC Name: (4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc(C)c(C)s4)C3c3ccc(Cl)c(Cl)c3)ccc2c1
• InChI: InChI=1S/C27H20Cl2N2O4S/c1-13-14(2)36-27(30-13)31-23(17-7-9-20(28)21(29)12-17)22(25(33)26(31)34)24(32)18-5-4-16-11-19(35-3)8-6-15(16)10-18/h4-12,23,32H,1-3H3/b24-22+
• InChIKey: BXNXKSDSURZONS-ZNTNEXAZSA-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-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 18828933) is (4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc(C)c(C)s4)C3c3ccc(Cl)c(Cl)c3)ccc2c1.

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

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

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

(4E)-5-(3,4-dichlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)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-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18828933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).