(4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H21Cl2N3O6S2 — CID 18816066

About (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18816066) has the molecular formula C28H21Cl2N3O6S2 and a molecular weight of 630.53 g/mol. Its IUPAC name is (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18816066
• Molecular Formula: C28H21Cl2N3O6S2
• Molecular Weight: 630.53 g/mol
• Exact Mass: 629.02
• IUPAC Name: (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)C2c2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C28H21Cl2N3O6S2/c1-38-18-8-4-14(5-9-18)24(35)22-23(15-6-10-20(34)21(11-15)39-2)33(26(37)25(22)36)27-31-32-28(41-27)40-13-16-3-7-17(29)12-19(16)30/h3-12,23,34-35H,13H2,1-2H3/b24-22-
• InChIKey: KPWAYFLIABTKNF-GYHWCHFESA-N
• XLogP: 6.49
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.53
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 18816066) is (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)C2c2ccc(O)c(OC)c2)cc1.

What is the InChIKey of (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is KPWAYFLIABTKNF-GYHWCHFESA-N. The full InChI is InChI=1S/C28H21Cl2N3O6S2/c1-38-18-8-4-14(5-9-18)24(35)22-23(15-6-10-20(34)21(11-15)39-2)33(26(37)25(22)36)27-31-32-28(41-27)40-13-16-3-7-17(29)12-19(16)30/h3-12,23,34-35H,13H2,1-2H3/b24-22-.

What are the key properties of (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 630.53 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18816066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).