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

C20H13BrN4O5S2 — CID 56726960

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

[2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate (PubChem CID 56726960) has the molecular formula C20H13BrN4O5S2 and a molecular weight of 533.39 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
• PubChem CID: 56726960
• Molecular Formula: C20H13BrN4O5S2
• Molecular Weight: 533.39 g/mol
• Exact Mass: 531.95
• IUPAC Name: [2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
• SMILES: [H]/N=C1C(=C/c2ccc(OC(=O)c3ccccc3)c(Br)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C20H13BrN4O5S2/c1-32(28,29)20-24-25-16(22)13(17(26)23-19(25)31-20)9-11-7-8-15(14(21)10-11)30-18(27)12-5-3-2-4-6-12/h2-10,22H,1H3/b13-9-,22-16-
• InChIKey: OWRNKAVILFFPDB-ZHZPIXNFSA-N
• XLogP: 3.29
• TPSA: 129.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	3.29
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-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?

The IUPAC name of [2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate (CID 56726960) is [2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate.

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

The canonical SMILES for [2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate is [H]/N=C1C(=C/c2ccc(OC(=O)c3ccccc3)c(Br)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

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

The InChIKey is OWRNKAVILFFPDB-ZHZPIXNFSA-N. The full InChI is InChI=1S/C20H13BrN4O5S2/c1-32(28,29)20-24-25-16(22)13(17(26)23-19(25)31-20)9-11-7-8-15(14(21)10-11)30-18(27)12-5-3-2-4-6-12/h2-10,22H,1H3/b13-9-,22-16-.

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

[2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate has a molecular weight of 533.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 56726960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).