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

C28H19FN4O5S2 — CID 4696590

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

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696590) has the molecular formula C28H19FN4O5S2 and a molecular weight of 574.62 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696590
• Molecular Formula: C28H19FN4O5S2
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.08
• IUPAC Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H19FN4O5S2/c29-20-12-9-18(10-13-20)16-39-28-31-30-27(40-28)32-24(19-7-4-8-21(15-19)33(37)38)23(25(35)26(32)36)22(34)14-11-17-5-2-1-3-6-17/h1-15,24,35H,16H2
• InChIKey: DPWYDMDMFSKJOE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 126.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	6.06
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696590) is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is DPWYDMDMFSKJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O5S2/c29-20-12-9-18(10-13-20)16-39-28-31-30-27(40-28)32-24(19-7-4-8-21(15-19)33(37)38)23(25(35)26(32)36)22(34)14-11-17-5-2-1-3-6-17/h1-15,24,35H,16H2.

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

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 574.62 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).