3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one

C32H33FN4O5S3 — CID 4734307

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4734307) has the molecular formula C32H33FN4O5S3 and a molecular weight of 668.84 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4734307
• Molecular Formula: C32H33FN4O5S3
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.16
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C
• InChI: InChI=1S/C32H33FN4O5S3/c1-6-41-24-15-21(9-12-23(24)42-14-13-17(2)3)26-25(27(38)29-18(4)34-19(5)44-29)28(39)30(40)37(26)31-35-36-32(45-31)43-16-20-7-10-22(33)11-8-20/h7-12,15,17,26,39H,6,13-14,16H2,1-5H3
• InChIKey: FXHUHRLBFIGTLJ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one (CID 4734307) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C.

What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is FXHUHRLBFIGTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5S3/c1-6-41-24-15-21(9-12-23(24)42-14-13-17(2)3)26-25(27(38)29-18(4)34-19(5)44-29)28(39)30(40)37(26)31-35-36-32(45-31)43-16-20-7-10-22(33)11-8-20/h7-12,15,17,26,39H,6,13-14,16H2,1-5H3.

What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one?

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 668.84 g/mol, XLogP of 7.65, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4734307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).