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

C26H20N4O4S — CID 41222179

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

4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 41222179) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 41222179
• Molecular Formula: C26H20N4O4S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.12
• IUPAC Name: 4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: [H]/N=C1C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)/C(=O)N=C2SC([C@H](CC)c3ccccc3)=NN2/1
• InChI: InChI=1S/C26H20N4O4S/c1-2-19(15-6-4-3-5-7-15)24-29-30-22(27)20(23(31)28-26(30)35-24)14-18-12-13-21(34-18)16-8-10-17(11-9-16)25(32)33/h3-14,19,27H,2H2,1H3,(H,32,33)/b20-14+,27-22-/t19-/m1/s1
• InChIKey: CLBYOZYJQZJHLJ-GEVAQWIBSA-N
• XLogP: 5.46
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid (CID 41222179) is 4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is [H]/N=C1C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)/C(=O)N=C2SC([C@H](CC)c3ccccc3)=NN2/1.

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

The InChIKey is CLBYOZYJQZJHLJ-GEVAQWIBSA-N. The full InChI is InChI=1S/C26H20N4O4S/c1-2-19(15-6-4-3-5-7-15)24-29-30-22(27)20(23(31)28-26(30)35-24)14-18-12-13-21(34-18)16-8-10-17(11-9-16)25(32)33/h3-14,19,27H,2H2,1H3,(H,32,33)/b20-14+,27-22-/t19-/m1/s1.

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

4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 484.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 41222179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).