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

C26H20N4O5S — CID 3822806

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

methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 3822806) has the molecular formula C26H20N4O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 3822806
• Molecular Formula: C26H20N4O5S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.12
• IUPAC Name: methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• SMILES: [H]/N=C1\C(=Cc2ccc(-c3ccccc3C(=O)OC)o2)C(=O)N=C2SC(COc3ccccc3C)=NN21
• InChI: InChI=1S/C26H20N4O5S/c1-15-7-3-6-10-20(15)34-14-22-29-30-23(27)19(24(31)28-26(30)36-22)13-16-11-12-21(35-16)17-8-4-5-9-18(17)25(32)33-2/h3-13,27H,14H2,1-2H3/b19-13?,27-23+
• InChIKey: WXIQNIXNFAJGOP-ZVQBQLOVSA-N
• XLogP: 4.74
• TPSA: 117.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	4.74
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 methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (CID 3822806) is methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is [H]/N=C1\C(=Cc2ccc(-c3ccccc3C(=O)OC)o2)C(=O)N=C2SC(COc3ccccc3C)=NN21.

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

The InChIKey is WXIQNIXNFAJGOP-ZVQBQLOVSA-N. The full InChI is InChI=1S/C26H20N4O5S/c1-15-7-3-6-10-20(15)34-14-22-29-30-23(27)19(24(31)28-26(30)36-22)13-16-11-12-21(35-16)17-8-4-5-9-18(17)25(32)33-2/h3-13,27H,14H2,1-2H3/b19-13?,27-23+.

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

methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 500.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3822806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).