5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide

C22H20N4O7S2 — CID 158490935

About 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide

5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 158490935) has the molecular formula C22H20N4O7S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 158490935
• Molecular Formula: C22H20N4O7S2
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.08
• IUPAC Name: 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(-c2ccc(C(=O)O)o2)s1.CC(=O)Nc1nc(C)c(-c2ccc(C=O)o2)s1
• InChI: InChI=1S/C11H10N2O4S.C11H10N2O3S/c1-5-9(18-11(12-5)13-6(2)14)7-3-4-8(17-7)10(15)16;1-6-10(9-4-3-8(5-14)16-9)17-11(12-6)13-7(2)15/h3-4H,1-2H3,(H,15,16)(H,12,13,14);3-5H,1-2H3,(H,12,13,15)
• InChIKey: HIRMMUZUHSXISZ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 164.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide (CID 158490935) is 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2ccc(C(=O)O)o2)s1.CC(=O)Nc1nc(C)c(-c2ccc(C=O)o2)s1.

What is the InChIKey of 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is HIRMMUZUHSXISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S.C11H10N2O3S/c1-5-9(18-11(12-5)13-6(2)14)7-3-4-8(17-7)10(15)16;1-6-10(9-4-3-8(5-14)16-9)17-11(12-6)13-7(2)15/h3-4H,1-2H3,(H,15,16)(H,12,13,14);3-5H,1-2H3,(H,12,13,15).

What are the key properties of 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide?

5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 516.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetamido-4-methyl-1,3-thiazol-5-yl)furan-2-carboxylic acid;N-[5-(5-formylfuran-2-yl)-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 158490935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).