(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C33H30ClN3O6S2 — CID 6118954

About (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6118954) has the molecular formula C33H30ClN3O6S2 and a molecular weight of 664.21 g/mol. Its IUPAC name is (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6118954
• Molecular Formula: C33H30ClN3O6S2
• Molecular Weight: 664.21 g/mol
• Exact Mass: 663.13
• IUPAC Name: (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC
• InChI: InChI=1S/C33H30ClN3O6S2/c1-4-17-43-25-16-11-22(18-26(25)42-6-3)28-27(29(38)21-9-14-24(15-10-21)41-5-2)30(39)31(40)37(28)32-35-36-33(45-32)44-19-20-7-12-23(34)13-8-20/h4,7-16,18,28,38H,1,5-6,17,19H2,2-3H3/b29-27+
• InChIKey: KLCMMDKZCFOYMW-ORIPQNMZSA-N
• XLogP: 7.47
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.21
LogP ≤ 5	7.47
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': 'isolated_alkene', '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 (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 6118954) is (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC.

What is the InChIKey of (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is KLCMMDKZCFOYMW-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H30ClN3O6S2/c1-4-17-43-25-16-11-22(18-26(25)42-6-3)28-27(29(38)21-9-14-24(15-10-21)41-5-2)30(39)31(40)37(28)32-35-36-33(45-32)44-19-20-7-12-23(34)13-8-20/h4,7-16,18,28,38H,1,5-6,17,19H2,2-3H3/b29-27+.

What are the key properties of (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 664.21 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6118954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).