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

C34H33Cl2N3O6S2 — CID 3249496

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3249496) has the molecular formula C34H33Cl2N3O6S2 and a molecular weight of 714.69 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3249496
• Molecular Formula: C34H33Cl2N3O6S2
• Molecular Weight: 714.69 g/mol
• Exact Mass: 713.12
• IUPAC Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H33Cl2N3O6S2/c1-5-44-27-16-21(9-13-26(27)45-15-14-19(2)3)29-28(30(40)20-7-11-24(43-4)12-8-20)31(41)32(42)39(29)33-37-38-34(47-33)46-18-22-6-10-23(35)17-25(22)36/h6-13,16-17,19,29,40H,5,14-15,18H2,1-4H3
• InChIKey: YRBGBACULOHEQA-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.69
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
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 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 3249496) is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1OCCC(C)C.

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

The InChIKey is YRBGBACULOHEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2N3O6S2/c1-5-44-27-16-21(9-13-26(27)45-15-14-19(2)3)29-28(30(40)20-7-11-24(43-4)12-8-20)31(41)32(42)39(29)33-37-38-34(47-33)46-18-22-6-10-23(35)17-25(22)36/h6-13,16-17,19,29,40H,5,14-15,18H2,1-4H3.

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 714.69 g/mol, XLogP of 8.60, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3249496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).