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

C25H18N4O5S — CID 4018072

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

4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 4018072) has the molecular formula C25H18N4O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 4018072
• Molecular Formula: C25H18N4O5S
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.10
• IUPAC Name: 4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: [H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC(COc3cccc(C)c3)=NN21
• InChI: InChI=1S/C25H18N4O5S/c1-14-3-2-4-17(11-14)33-13-21-28-29-22(26)19(23(30)27-25(29)35-21)12-18-9-10-20(34-18)15-5-7-16(8-6-15)24(31)32/h2-12,26H,13H2,1H3,(H,31,32)/b19-12?,26-22+
• InChIKey: SNNNOSJMEFMQQP-HUSVWTDCSA-N
• XLogP: 4.65
• TPSA: 128.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid (CID 4018072) is 4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is [H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC(COc3cccc(C)c3)=NN21.

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

The InChIKey is SNNNOSJMEFMQQP-HUSVWTDCSA-N. The full InChI is InChI=1S/C25H18N4O5S/c1-14-3-2-4-17(11-14)33-13-21-28-29-22(26)19(23(30)27-25(29)35-21)12-18-9-10-20(34-18)15-5-7-16(8-6-15)24(31)32/h2-12,26H,13H2,1H3,(H,31,32)/b19-12?,26-22+.

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

4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 486.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 4018072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).