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

C24H21FN4O4S — CID 2912504

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

[4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 2912504) has the molecular formula C24H21FN4O4S and a molecular weight of 480.52 g/mol. Its IUPAC name is [4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
• PubChem CID: 2912504
• Molecular Formula: C24H21FN4O4S
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.13
• IUPAC Name: [4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
• SMILES: [H]/N=C1\C(=Cc2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)C(=O)N=C2SC(CC(C)C)=NN21
• InChI: InChI=1S/C24H21FN4O4S/c1-13(2)10-20-28-29-21(26)17(22(30)27-24(29)34-20)11-14-4-9-18(19(12-14)32-3)33-23(31)15-5-7-16(25)8-6-15/h4-9,11-13,26H,10H2,1-3H3/b17-11?,26-21+
• InChIKey: COOCSPBMPYAJRR-DKKVECKRSA-N
• XLogP: 4.72
• TPSA: 104.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	4.72
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 2912504) is [4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.

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

The canonical SMILES for [4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is [H]/N=C1\C(=Cc2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)C(=O)N=C2SC(CC(C)C)=NN21.

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

The InChIKey is COOCSPBMPYAJRR-DKKVECKRSA-N. The full InChI is InChI=1S/C24H21FN4O4S/c1-13(2)10-20-28-29-21(26)17(22(30)27-24(29)34-20)11-14-4-9-18(19(12-14)32-3)33-23(31)15-5-7-16(25)8-6-15/h4-9,11-13,26H,10H2,1-3H3/b17-11?,26-21+.

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

[4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 480.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 2912504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).