ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate

C26H25N5O5S — CID 4307092

About ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 4307092) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 4307092
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• SMILES: [H]/N=C1\C(=Cc2ccc(-c3cccc(C(=O)OCC)c3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21
• InChI: InChI=1S/C26H25N5O5S/c1-2-35-25(34)17-8-6-7-16(13-17)20-10-9-18(36-20)14-19-23(27)31-26(28-24(19)33)37-21(29-31)15-22(32)30-11-4-3-5-12-30/h6-10,13-14,27H,2-5,11-12,15H2,1H3/b19-14?,27-23+
• InChIKey: UPVMOPVAJAMHQP-LNHPTWQVSA-N
• XLogP: 4.15
• TPSA: 128.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (CID 4307092) is ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is [H]/N=C1\C(=Cc2ccc(-c3cccc(C(=O)OCC)c3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21.

What is the InChIKey of ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is UPVMOPVAJAMHQP-LNHPTWQVSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-2-35-25(34)17-8-6-7-16(13-17)20-10-9-18(36-20)14-19-23(27)31-26(28-24(19)33)37-21(29-31)15-22(32)30-11-4-3-5-12-30/h6-10,13-14,27H,2-5,11-12,15H2,1H3/b19-14?,27-23+.

What are the key properties of ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 519.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[[5-imino-7-oxo-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 4307092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).