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

C31H33N3O6S2 — CID 4734718

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

2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 4734718) has the molecular formula C31H33N3O6S2 and a molecular weight of 607.75 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 4734718
• Molecular Formula: C31H33N3O6S2
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.18
• IUPAC Name: 2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC
• InChI: InChI=1S/C31H33N3O6S2/c1-6-9-14-40-22-13-10-19(15-23(22)39-8-3)26-25(27(35)29-17(4)32-18(5)41-29)28(36)30(37)34(26)31-33-21-12-11-20(38-7-2)16-24(21)42-31/h10-13,15-16,26,36H,6-9,14H2,1-5H3
• InChIKey: SULTVVCFSZPDJR-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one (CID 4734718) is 2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC.

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

The InChIKey is SULTVVCFSZPDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S2/c1-6-9-14-40-22-13-10-19(15-23(22)39-8-3)26-25(27(35)29-17(4)32-18(5)41-29)28(36)30(37)34(26)31-33-21-12-11-20(38-7-2)16-24(21)42-31/h10-13,15-16,26,36H,6-9,14H2,1-5H3.

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

2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 607.75 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-ethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 4734718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).