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

C26H17FN4O3S — CID 2182802

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

[3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 2182802) has the molecular formula C26H17FN4O3S and a molecular weight of 484.51 g/mol. Its IUPAC name is [3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate
• PubChem CID: 2182802
• Molecular Formula: C26H17FN4O3S
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.10
• IUPAC Name: [3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate
• SMILES: [H]/N=C1C(=C/c2cccc(OC(=O)c3ccccc3F)c2)/C(=O)N=C2SC(c3ccccc3C)=NN2/1
• InChI: InChI=1S/C26H17FN4O3S/c1-15-7-2-3-10-18(15)24-30-31-22(28)20(23(32)29-26(31)35-24)14-16-8-6-9-17(13-16)34-25(33)19-11-4-5-12-21(19)27/h2-14,28H,1H3/b20-14-,28-22-
• InChIKey: WEVFSBRRIPDMSE-BTLZJJNYSA-N
• XLogP: 5.02
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate?

The IUPAC name of [3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate (CID 2182802) is [3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate.

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

The canonical SMILES for [3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate is [H]/N=C1C(=C/c2cccc(OC(=O)c3ccccc3F)c2)/C(=O)N=C2SC(c3ccccc3C)=NN2/1.

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

The InChIKey is WEVFSBRRIPDMSE-BTLZJJNYSA-N. The full InChI is InChI=1S/C26H17FN4O3S/c1-15-7-2-3-10-18(15)24-30-31-22(28)20(23(32)29-26(31)35-24)14-16-8-6-9-17(13-16)34-25(33)19-11-4-5-12-21(19)27/h2-14,28H,1H3/b20-14-,28-22-.

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

[3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 484.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 2182802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).