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

C25H16FN5O4S — CID 2008899

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

[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 2008899) has the molecular formula C25H16FN5O4S and a molecular weight of 501.50 g/mol. Its IUPAC name is [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
• PubChem CID: 2008899
• Molecular Formula: C25H16FN5O4S
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.09
• IUPAC Name: [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
• SMILES: [H]/N=C1C(=C/c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C25H16FN5O4S/c1-34-20-12-14(4-9-19(20)35-24(33)15-5-7-17(26)8-6-15)11-18-21(27)31-25(29-22(18)32)36-23(30-31)16-3-2-10-28-13-16/h2-13,27H,1H3/b18-11-,27-21-
• InChIKey: BADUDYGZHIMOKA-PODBRPKXSA-N
• XLogP: 4.12
• TPSA: 117.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 2008899) is [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate.

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

The canonical SMILES for [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate is [H]/N=C1C(=C/c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is BADUDYGZHIMOKA-PODBRPKXSA-N. The full InChI is InChI=1S/C25H16FN5O4S/c1-34-20-12-14(4-9-19(20)35-24(33)15-5-7-17(26)8-6-15)11-18-21(27)31-25(29-22(18)32)36-23(30-31)16-3-2-10-28-13-16/h2-13,27H,1H3/b18-11-,27-21-.

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

[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 501.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 2008899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).