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

C29H22ClN3O4S2 — CID 6189251

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189251) has the molecular formula C29H22ClN3O4S2 and a molecular weight of 576.10 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189251
• Molecular Formula: C29H22ClN3O4S2
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.07
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: COc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1
• InChI: InChI=1S/C29H22ClN3O4S2/c1-37-22-9-5-8-20(16-22)25-24(23(34)15-12-18-6-3-2-4-7-18)26(35)27(36)33(25)28-31-32-29(39-28)38-17-19-10-13-21(30)14-11-19/h2-16,25,35H,17H2,1H3/b15-12+
• InChIKey: FYIKIHHWLWUZLP-NTCAYCPXSA-N
• XLogP: 6.67
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189251) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)c1.

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

The InChIKey is FYIKIHHWLWUZLP-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H22ClN3O4S2/c1-37-22-9-5-8-20(16-22)25-24(23(34)15-12-18-6-3-2-4-7-18)26(35)27(36)33(25)28-31-32-29(39-28)38-17-19-10-13-21(30)14-11-19/h2-16,25,35H,17H2,1H3/b15-12+.

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 576.10 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(3-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).