1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C33H28ClN3O5S2 — CID 6189224

About 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189224) has the molecular formula C33H28ClN3O5S2 and a molecular weight of 646.19 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189224
• Molecular Formula: C33H28ClN3O5S2
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.12
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC
• InChI: InChI=1S/C33H28ClN3O5S2/c1-3-18-42-26-17-15-22(19-27(26)41-4-2)29-28(25(38)16-14-21-10-6-5-7-11-21)30(39)31(40)37(29)32-35-36-33(44-32)43-20-23-12-8-9-13-24(23)34/h3,5-17,19,29,39H,1,4,18,20H2,2H3/b16-14+
• InChIKey: UPADYGFLFCNANC-JQIJEIRASA-N
• XLogP: 7.63
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189224) is 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1OCC.

What is the InChIKey of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is UPADYGFLFCNANC-JQIJEIRASA-N. The full InChI is InChI=1S/C33H28ClN3O5S2/c1-3-18-42-26-17-15-22(19-27(26)41-4-2)29-28(25(38)16-14-21-10-6-5-7-11-21)30(39)31(40)37(29)32-35-36-33(44-32)43-20-23-12-8-9-13-24(23)34/h3,5-17,19,29,39H,1,4,18,20H2,2H3/b16-14+.

What are the key properties of 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 646.19 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).