2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C34H34N2O6S — CID 4696838

About 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696838) has the molecular formula C34H34N2O6S and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696838
• Molecular Formula: C34H34N2O6S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.21
• IUPAC Name: 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC
• InChI: InChI=1S/C34H34N2O6S/c1-4-6-10-19-42-27-18-14-23(20-28(27)41-5-2)31-30(26(37)17-13-22-11-8-7-9-12-22)32(38)33(39)36(31)34-35-25-16-15-24(40-3)21-29(25)43-34/h7-9,11-18,20-21,31,38H,4-6,10,19H2,1-3H3
• InChIKey: LWVOHDWGJSAZCW-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696838) is 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC.

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

The InChIKey is LWVOHDWGJSAZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O6S/c1-4-6-10-19-42-27-18-14-23(20-28(27)41-5-2)31-30(26(37)17-13-22-11-8-7-9-12-22)32(38)33(39)36(31)34-35-25-16-15-24(40-3)21-29(25)43-34/h7-9,11-18,20-21,31,38H,4-6,10,19H2,1-3H3.

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

2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 598.72 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).