N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide

C25H22N4O3S — CID 4831332

About N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 4831332) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide
• PubChem CID: 4831332
• Molecular Formula: C25H22N4O3S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide
• SMILES: Cc1cc(-c2csc(NC(=O)C=Cc3ccccc3[N+](=O)[O-])n2)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C25H22N4O3S/c1-17-14-21(18(2)28(17)15-19-8-4-3-5-9-19)22-16-33-25(26-22)27-24(30)13-12-20-10-6-7-11-23(20)29(31)32/h3-14,16H,15H2,1-2H3,(H,26,27,30)
• InChIKey: OIGCFFSDINGNOQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide?

The IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide (CID 4831332) is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide is Cc1cc(-c2csc(NC(=O)C=Cc3ccccc3[N+](=O)[O-])n2)c(C)n1Cc1ccccc1.

What is the InChIKey of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide?

The InChIKey is OIGCFFSDINGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-17-14-21(18(2)28(17)15-19-8-4-3-5-9-19)22-16-33-25(26-22)27-24(30)13-12-20-10-6-7-11-23(20)29(31)32/h3-14,16H,15H2,1-2H3,(H,26,27,30).

What are the key properties of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide?

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 458.54 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4831332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).