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

C28H30N4O3S — CID 108713280

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 108713280) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
• PubChem CID: 108713280
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
• SMILES: Cc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1
• InChI: InChI=1S/C28H30N4O3S/c1-17-6-5-7-20(16-17)24-23(25(33)27-18(2)29-19(3)36-27)26(34)28(35)32(24)22-10-8-21(9-11-22)31-14-12-30(4)13-15-31/h5-11,16,24,34H,12-15H2,1-4H3
• InChIKey: AVEWYEVWLROYBM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one (CID 108713280) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1.

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

The InChIKey is AVEWYEVWLROYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-17-6-5-7-20(16-17)24-23(25(33)27-18(2)29-19(3)36-27)26(34)28(35)32(24)22-10-8-21(9-11-22)31-14-12-30(4)13-15-31/h5-11,16,24,34H,12-15H2,1-4H3.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 502.64 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108713280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).