ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate

C26H23FN4O6S — CID 3168717

About ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate

ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate (PubChem CID 3168717) has the molecular formula C26H23FN4O6S and a molecular weight of 538.56 g/mol. Its IUPAC name is ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate.

Molecular Properties

• Compound Name: ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate
• PubChem CID: 3168717
• Molecular Formula: C26H23FN4O6S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.13
• IUPAC Name: ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate
• SMILES: CCOC(=O)CN(C(=O)CSc1ncc(-c2ccc(F)cc2)n1Cc1ccco1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H23FN4O6S/c1-2-36-25(33)16-29(20-5-3-6-21(13-20)31(34)35)24(32)17-38-26-28-14-23(18-8-10-19(27)11-9-18)30(26)15-22-7-4-12-37-22/h3-14H,2,15-17H2,1H3
• InChIKey: GNAZNTXLCLXJKY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 120.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_A(8)', '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 ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate?

The IUPAC name of ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate (CID 3168717) is ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate.

What is the SMILES notation for ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate?

The canonical SMILES for ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate is CCOC(=O)CN(C(=O)CSc1ncc(-c2ccc(F)cc2)n1Cc1ccco1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate?

The InChIKey is GNAZNTXLCLXJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O6S/c1-2-36-25(33)16-29(20-5-3-6-21(13-20)31(34)35)24(32)17-38-26-28-14-23(18-8-10-19(27)11-9-18)30(26)15-22-7-4-12-37-22/h3-14H,2,15-17H2,1H3.

What are the key properties of ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate?

ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate has a molecular weight of 538.56 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(N-[2-[5-(4-fluorophenyl)-1-(furan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]-3-nitroanilino)acetate is sourced from PubChem (CID 3168717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).