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

C25H15ClFN5O4S — CID 4563392

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

[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate (PubChem CID 4563392) has the molecular formula C25H15ClFN5O4S and a molecular weight of 535.94 g/mol. Its IUPAC name is [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
• PubChem CID: 4563392
• Molecular Formula: C25H15ClFN5O4S
• Molecular Weight: 535.94 g/mol
• Exact Mass: 535.05
• IUPAC Name: [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate
• SMILES: [H]/N=C1\C(=Cc2cc(Cl)c(OC(=O)c3ccc(F)cc3)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C25H15ClFN5O4S/c1-35-19-11-13(10-18(26)20(19)36-24(34)14-4-6-16(27)7-5-14)9-17-21(28)32-25(30-22(17)33)37-23(31-32)15-3-2-8-29-12-15/h2-12,28H,1H3/b17-9?,28-21+
• InChIKey: BOOPZRRFEPKJSU-FWMHZUHISA-N
• XLogP: 4.77
• TPSA: 117.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.94
LogP ≤ 5	4.77
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 [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate?

The IUPAC name of [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate (CID 4563392) is [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate.

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

The canonical SMILES for [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate is [H]/N=C1\C(=Cc2cc(Cl)c(OC(=O)c3ccc(F)cc3)c(OC)c2)C(=O)N=C2SC(c3cccnc3)=NN21.

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

The InChIKey is BOOPZRRFEPKJSU-FWMHZUHISA-N. The full InChI is InChI=1S/C25H15ClFN5O4S/c1-35-19-11-13(10-18(26)20(19)36-24(34)14-4-6-16(27)7-5-14)9-17-21(28)32-25(30-22(17)33)37-23(31-32)15-3-2-8-29-12-15/h2-12,28H,1H3/b17-9?,28-21+.

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

[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 535.94 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 4563392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).