ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C25H31N3O4S — CID 145485645

About ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 145485645) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 145485645
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)o1
• InChI: InChI=1S/C25H31N3O4S/c1-3-5-6-7-10-18-11-8-9-12-21(18)26-16-20-13-14-22(32-20)24(30)28-25-27-19(17-33-25)15-23(29)31-4-2/h8-9,11-14,17,26H,3-7,10,15-16H2,1-2H3,(H,27,28,30)
• InChIKey: INKIYWYNOIFVSF-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 145485645) is ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)OCC)cs2)o1.

What is the InChIKey of ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is INKIYWYNOIFVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-3-5-6-7-10-18-11-8-9-12-21(18)26-16-20-13-14-22(32-20)24(30)28-25-27-19(17-33-25)15-23(29)31-4-2/h8-9,11-14,17,26H,3-7,10,15-16H2,1-2H3,(H,27,28,30).

What are the key properties of ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 469.61 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 145485645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).