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

C32H27N3O4S2 — CID 4696420

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

4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4696420) has the molecular formula C32H27N3O4S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4696420
• Molecular Formula: C32H27N3O4S2
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.14
• IUPAC Name: 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1
• InChI: InChI=1S/C32H27N3O4S2/c1-3-18-39-25-11-7-10-24(19-25)28-27(26(36)17-16-22-8-5-4-6-9-22)29(37)30(38)35(28)31-33-34-32(41-31)40-20-23-14-12-21(2)13-15-23/h3-17,19,28,37H,1,18,20H2,2H3
• InChIKey: DFNPUYPKVUFQES-UHFFFAOYSA-N
• XLogP: 6.89
• 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	581.72
LogP ≤ 5	6.89
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 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one (CID 4696420) is 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(C)cc3)s2)c1.

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

The InChIKey is DFNPUYPKVUFQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O4S2/c1-3-18-39-25-11-7-10-24(19-25)28-27(26(36)17-16-22-8-5-4-6-9-22)29(37)30(38)35(28)31-33-34-32(41-31)40-20-23-14-12-21(2)13-15-23/h3-17,19,28,37H,1,18,20H2,2H3.

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

4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 581.72 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3-phenylprop-2-enoyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).