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

C31H24FN3O4S2 — CID 4696611

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

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4696611) has the molecular formula C31H24FN3O4S2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4696611
• Molecular Formula: C31H24FN3O4S2
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.12
• IUPAC Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C31H24FN3O4S2/c1-2-18-39-24-15-11-22(12-16-24)27-26(25(36)17-10-20-6-4-3-5-7-20)28(37)29(38)35(27)30-33-34-31(41-30)40-19-21-8-13-23(32)14-9-21/h2-17,27,37H,1,18-19H2
• InChIKey: PQJQKPCODUOKPJ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 4696611) is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1.

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

The InChIKey is PQJQKPCODUOKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O4S2/c1-2-18-39-24-15-11-22(12-16-24)27-26(25(36)17-10-20-6-4-3-5-7-20)28(37)29(38)35(27)30-33-34-31(41-30)40-19-21-8-13-23(32)14-9-21/h2-17,27,37H,1,18-19H2.

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

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 585.68 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).