2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate

C25H31N3O6S — CID 4280576

About 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate

2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 4280576) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
• PubChem CID: 4280576
• Molecular Formula: C25H31N3O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
• SMILES: COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)cc1OC
• InChI: InChI=1S/C25H31N3O6S/c1-15-24(35-16(2)26-15)22(29)20-21(17-6-7-18(32-3)19(14-17)33-4)28(25(31)23(20)30)9-5-8-27-10-12-34-13-11-27/h6-7,14,21,30H,5,8-13H2,1-4H3
• InChIKey: BPGOCBFJKQUJRC-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate (CID 4280576) is 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate is COc1ccc(C2C(C(=O)c3sc(C)nc3C)=C([O-])C(=O)N2CCC[NH+]2CCOCC2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate?

The InChIKey is BPGOCBFJKQUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-15-24(35-16(2)26-15)22(29)20-21(17-6-7-18(32-3)19(14-17)33-4)28(25(31)23(20)30)9-5-8-27-10-12-34-13-11-27/h6-7,14,21,30H,5,8-13H2,1-4H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate?

2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 501.61 g/mol, XLogP of 0.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4280576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).