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

C33H29Cl2N3O4S2 — CID 4696666

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696666) has the molecular formula C33H29Cl2N3O4S2 and a molecular weight of 666.65 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696666
• Molecular Formula: C33H29Cl2N3O4S2
• Molecular Weight: 666.65 g/mol
• Exact Mass: 665.10
• IUPAC Name: 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C33H29Cl2N3O4S2/c1-2-3-7-18-42-25-15-12-22(13-16-25)29-28(27(39)17-10-21-8-5-4-6-9-21)30(40)31(41)38(29)32-36-37-33(44-32)43-20-23-11-14-24(34)19-26(23)35/h4-6,8-17,19,29,40H,2-3,7,18,20H2,1H3
• InChIKey: XPNSWQXYBVJDNY-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696666) is 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1.

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

The InChIKey is XPNSWQXYBVJDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N3O4S2/c1-2-3-7-18-42-25-15-12-22(13-16-25)29-28(27(39)17-10-21-8-5-4-6-9-21)30(40)31(41)38(29)32-36-37-33(44-32)43-20-23-11-14-24(34)19-26(23)35/h4-6,8-17,19,29,40H,2-3,7,18,20H2,1H3.

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

1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 666.65 g/mol, XLogP of 8.89, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-pentoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).