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

C34H32ClN3O5S2 — CID 4696511

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696511) has the molecular formula C34H32ClN3O5S2 and a molecular weight of 662.23 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(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-methoxy-4-(3-methylbutoxy)phenyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696511
• Molecular Formula: C34H32ClN3O5S2
• Molecular Weight: 662.23 g/mol
• Exact Mass: 661.15
• IUPAC Name: 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H32ClN3O5S2/c1-21(2)17-18-43-27-16-12-24(19-28(27)42-3)30-29(26(39)15-11-22-7-5-4-6-8-22)31(40)32(41)38(30)33-36-37-34(45-33)44-20-23-9-13-25(35)14-10-23/h4-16,19,21,30,40H,17-18,20H2,1-3H3
• InChIKey: AFNNVIGJYFTLGD-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.23
LogP ≤ 5	8.10
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(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-methoxy-4-(3-methylbutoxy)phenyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696511) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(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-methoxy-4-(3-methylbutoxy)phenyl]-3-(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-methoxy-4-(3-methylbutoxy)phenyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)ccc1OCCC(C)C.

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

The InChIKey is AFNNVIGJYFTLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN3O5S2/c1-21(2)17-18-43-27-16-12-24(19-28(27)42-3)30-29(26(39)15-11-22-7-5-4-6-8-22)31(40)32(41)38(30)33-36-37-34(45-33)44-20-23-9-13-25(35)14-10-23/h4-16,19,21,30,40H,17-18,20H2,1-3H3.

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

1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 662.23 g/mol, XLogP of 8.10, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxy-4-(3-methylbutoxy)phenyl]-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).