3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one

C30H31N3O5S2 — CID 4734700

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4734700) has the molecular formula C30H31N3O5S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4734700
• Molecular Formula: C30H31N3O5S2
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.17
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1
• InChI: InChI=1S/C30H31N3O5S2/c1-5-7-8-15-38-20-11-9-19(10-12-20)25-24(26(34)28-17(3)31-18(4)39-28)27(35)29(36)33(25)30-32-22-14-13-21(37-6-2)16-23(22)40-30/h9-14,16,25,35H,5-8,15H2,1-4H3
• InChIKey: YRPXDLNMMDVCFO-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one (CID 4734700) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1.

What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is YRPXDLNMMDVCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S2/c1-5-7-8-15-38-20-11-9-19(10-12-20)25-24(26(34)28-17(3)31-18(4)39-28)27(35)29(36)33(25)30-32-22-14-13-21(37-6-2)16-23(22)40-30/h9-14,16,25,35H,5-8,15H2,1-4H3.

What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one?

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 577.73 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-pentoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4734700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).