(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide

C21H18FN3O3S — CID 24532515

About (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide

(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide (PubChem CID 24532515) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
• PubChem CID: 24532515
• Molecular Formula: C21H18FN3O3S
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.11
• IUPAC Name: (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
• SMILES: CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)/C=C/c1csc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C21H18FN3O3S/c1-14(16-4-3-5-19(12-16)25(27)28)24(2)20(26)11-10-18-13-29-21(23-18)15-6-8-17(22)9-7-15/h3-14H,1-2H3/b11-10+
• InChIKey: IEVBSITYEARBFV-ZHACJKMWSA-N
• XLogP: 5.09
• TPSA: 76.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide (CID 24532515) is (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)/C=C/c1csc(-c2ccc(F)cc2)n1.

What is the InChIKey of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide?

The InChIKey is IEVBSITYEARBFV-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-14(16-4-3-5-19(12-16)25(27)28)24(2)20(26)11-10-18-13-29-21(23-18)15-6-8-17(22)9-7-15/h3-14H,1-2H3/b11-10+.

What are the key properties of (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide?

(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 24532515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).