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

C23H13N4O4S- — CID 2277532

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

4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 2277532) has the molecular formula C23H13N4O4S- and a molecular weight of 441.45 g/mol. Its IUPAC name is 4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: 4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 2277532
• Molecular Formula: C23H13N4O4S-
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.07
• IUPAC Name: 4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
• SMILES: [H]/N=C1C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)/C(=O)N=C2SC(c3ccccc3)=NN2/1
• InChI: InChI=1S/C23H14N4O4S/c24-19-17(12-16-10-11-18(31-16)13-6-8-15(9-7-13)22(29)30)20(28)25-23-27(19)26-21(32-23)14-4-2-1-3-5-14/h1-12,24H,(H,29,30)/p-1/b17-12-,24-19-
• InChIKey: KDLXIVDOPBICPN-DGCGOETISA-M
• XLogP: 2.98
• TPSA: 122.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
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-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of 4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate (CID 2277532) is 4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate.

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

The canonical SMILES for 4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate is [H]/N=C1C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)/C(=O)N=C2SC(c3ccccc3)=NN2/1.

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

The InChIKey is KDLXIVDOPBICPN-DGCGOETISA-M. The full InChI is InChI=1S/C23H14N4O4S/c24-19-17(12-16-10-11-18(31-16)13-6-8-15(9-7-13)22(29)30)20(28)25-23-27(19)26-21(32-23)14-4-2-1-3-5-14/h1-12,24H,(H,29,30)/p-1/b17-12-,24-19-.

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

4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 441.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2277532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).