[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate

C26H23N3O5S — CID 4787016

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 4787016) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

• Compound Name: [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
• PubChem CID: 4787016
• Molecular Formula: C26H23N3O5S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.14
• IUPAC Name: [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
• SMILES: Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)cs2)cc1
• InChI: InChI=1S/C26H23N3O5S/c1-16-5-9-19(10-6-16)27-23(30)13-24-28-20(15-35-24)14-34-26(32)18-8-7-17(2)21(12-18)29-25(31)22-4-3-11-33-22/h3-12,15H,13-14H2,1-2H3,(H,27,30)(H,29,31)
• InChIKey: MCFAXMJPYZORLU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 110.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?

The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 4787016) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate.

What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?

The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)cs2)cc1.

What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?

The InChIKey is MCFAXMJPYZORLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-16-5-9-19(10-6-16)27-23(30)13-24-28-20(15-35-24)14-34-26(32)18-8-7-17(2)21(12-18)29-25(31)22-4-3-11-33-22/h3-12,15H,13-14H2,1-2H3,(H,27,30)(H,29,31).

What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 489.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 4787016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).