3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 3951149) has the molecular formula C23H25N4O3S+ and a molecular weight of 437.55 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name	3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID	3951149
Molecular Formula	C23H25N4O3S+
Molecular Weight	437.55 g/mol
Exact Mass	437.16
IUPAC Name	3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one
SMILES	Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
InChI	InChI=1S/C23H24N4O3S/c1-14-5-7-17(8-6-14)19-18(20(28)22-15(2)25-16(3)31-22)21(29)23(30)27(19)11-4-10-26-12-9-24-13-26/h5-9,12-13,19H,4,10-11H2,1-3H3,(H,28,29)/p+1
InChIKey	VZPGLZZZQWMHHR-UHFFFAOYSA-O
XLogP	3.35
TPSA	90.17 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one (CID 3951149) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCC[n+]2cc[nH]c2)cc1.

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

The InChIKey is VZPGLZZZQWMHHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O3S/c1-14-5-7-17(8-6-14)19-18(20(28)22-15(2)25-16(3)31-22)21(29)23(30)27(19)11-4-10-26-12-9-24-13-26/h5-9,12-13,19H,4,10-11H2,1-3H3,(H,28,29)/p+1.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 437.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3951149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).