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

C20H12ClFN4O5S2 — CID 46252527

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

[2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate (PubChem CID 46252527) has the molecular formula C20H12ClFN4O5S2 and a molecular weight of 506.92 g/mol. Its IUPAC name is [2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
• PubChem CID: 46252527
• Molecular Formula: C20H12ClFN4O5S2
• Molecular Weight: 506.92 g/mol
• Exact Mass: 505.99
• IUPAC Name: [2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
• SMILES: [H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(F)cc3)c(Cl)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C20H12ClFN4O5S2/c1-33(29,30)20-25-26-16(23)13(17(27)24-19(26)32-20)8-10-2-7-15(14(21)9-10)31-18(28)11-3-5-12(22)6-4-11/h2-9,23H,1H3/b13-8+,23-16-
• InChIKey: OOCUCQQIGVATIP-YSWSIGQQSA-N
• XLogP: 3.32
• TPSA: 129.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.92
LogP ≤ 5	3.32
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-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate?

The IUPAC name of [2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate (CID 46252527) is [2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate.

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

The canonical SMILES for [2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate is [H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(F)cc3)c(Cl)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

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

The InChIKey is OOCUCQQIGVATIP-YSWSIGQQSA-N. The full InChI is InChI=1S/C20H12ClFN4O5S2/c1-33(29,30)20-25-26-16(23)13(17(27)24-19(26)32-20)8-10-2-7-15(14(21)9-10)31-18(28)11-3-5-12(22)6-4-11/h2-9,23H,1H3/b13-8+,23-16-.

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

[2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate has a molecular weight of 506.92 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 46252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).