[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

C24H19N3O7S — CID 42982418

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (PubChem CID 42982418) has the molecular formula C24H19N3O7S and a molecular weight of 493.50 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

• Compound Name: [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
• PubChem CID: 42982418
• Molecular Formula: C24H19N3O7S
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.09
• IUPAC Name: [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
• SMILES: CC(OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C24H19N3O7S/c1-15(33-23(29)21-11-10-19(34-21)13-32-18-8-3-2-4-9-18)22(28)26-24-25-20(14-35-24)16-6-5-7-17(12-16)27(30)31/h2-12,14-15H,13H2,1H3,(H,25,26,28)
• InChIKey: GFMWHNLGLFEMJI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 133.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?

The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate (CID 42982418) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate.

What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?

The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is CC(OC(=O)c1ccc(COc2ccccc2)o1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?

The InChIKey is GFMWHNLGLFEMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O7S/c1-15(33-23(29)21-11-10-19(34-21)13-32-18-8-3-2-4-9-18)22(28)26-24-25-20(14-35-24)16-6-5-7-17(12-16)27(30)31/h2-12,14-15H,13H2,1H3,(H,25,26,28).

What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate?

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 493.50 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 42982418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).