3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate

C20H20N4O3S2 — CID 4040310

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate (PubChem CID 4040310) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate
• PubChem CID: 4040310
• Molecular Formula: C20H20N4O3S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.10
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate
• SMILES: Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccs2)s1
• InChI: InChI=1S/C20H20N4O3S2/c1-12-19(29-13(2)22-12)17(25)15-16(14-5-3-10-28-14)24(20(27)18(15)26)8-4-7-23-9-6-21-11-23/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,25,26)
• InChIKey: YILPKKWUSSILPB-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate?

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate (CID 4040310) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate.

What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate?

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate is Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccs2)s1.

What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate?

The InChIKey is YILPKKWUSSILPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-12-19(29-13(2)22-12)17(25)15-16(14-5-3-10-28-14)24(20(27)18(15)26)8-4-7-23-9-6-21-11-23/h3,5-6,9-11,16H,4,7-8H2,1-2H3,(H,25,26).

What are the key properties of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate?

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate has a molecular weight of 428.54 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-oxo-2-thiophen-2-yl-2H-pyrrol-4-olate is sourced from PubChem (CID 4040310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).