2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C35H34FN3O5S2 — CID 4696636

About 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696636) has the molecular formula C35H34FN3O5S2 and a molecular weight of 659.81 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696636
• Molecular Formula: C35H34FN3O5S2
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.19
• IUPAC Name: 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C35H34FN3O5S2/c1-4-43-29-20-25(13-17-28(29)44-19-18-22(2)3)31-30(27(40)16-12-23-8-6-5-7-9-23)32(41)33(42)39(31)34-37-38-35(46-34)45-21-24-10-14-26(36)15-11-24/h5-17,20,22,31,41H,4,18-19,21H2,1-3H3
• InChIKey: MKMINPKNHZUPGN-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

The IUPAC name of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696636) is 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C.

What is the InChIKey of 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The InChIKey is MKMINPKNHZUPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O5S2/c1-4-43-29-20-25(13-17-28(29)44-19-18-22(2)3)31-30(27(40)16-12-23-8-6-5-7-9-23)32(41)33(42)39(31)34-37-38-35(46-34)45-21-24-10-14-26(36)15-11-24/h5-17,20,22,31,41H,4,18-19,21H2,1-3H3.

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

2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 659.81 g/mol, XLogP of 7.98, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).