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

C37H33N3O5S2 — CID 6189460

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

2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189460) has the molecular formula C37H33N3O5S2 and a molecular weight of 663.82 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189460
• Molecular Formula: C37H33N3O5S2
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.19
• IUPAC Name: 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC
• InChI: InChI=1S/C37H33N3O5S2/c1-3-4-21-45-30-20-18-26(22-31(30)44-2)33-32(29(41)19-17-24-11-6-5-7-12-24)34(42)35(43)40(33)36-38-39-37(47-36)46-23-27-15-10-14-25-13-8-9-16-28(25)27/h5-20,22,33,42H,3-4,21,23H2,1-2H3/b19-17+
• InChIKey: LFFQLBQFAUAARV-HTXNQAPBSA-N
• XLogP: 8.35
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189460) is 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc34)s2)cc1OC.

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

The InChIKey is LFFQLBQFAUAARV-HTXNQAPBSA-N. The full InChI is InChI=1S/C37H33N3O5S2/c1-3-4-21-45-30-20-18-26(22-31(30)44-2)33-32(29(41)19-17-24-11-6-5-7-12-24)34(42)35(43)40(33)36-38-39-37(47-36)46-23-27-15-10-14-25-13-8-9-16-28(25)27/h5-20,22,33,42H,3-4,21,23H2,1-2H3/b19-17+.

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

2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 663.82 g/mol, XLogP of 8.35, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-methoxyphenyl)-4-hydroxy-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).