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

C18H11BrN4O5S3 — CID 46252534

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

[2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 46252534) has the molecular formula C18H11BrN4O5S3 and a molecular weight of 539.41 g/mol. Its IUPAC name is [2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
• PubChem CID: 46252534
• Molecular Formula: C18H11BrN4O5S3
• Molecular Weight: 539.41 g/mol
• Exact Mass: 537.91
• IUPAC Name: [2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
• SMILES: [H]/N=C1C(=C\c2ccc(OC(=O)c3cccs3)c(Br)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C18H11BrN4O5S3/c1-31(26,27)18-22-23-14(20)10(15(24)21-17(23)30-18)7-9-4-5-12(11(19)8-9)28-16(25)13-3-2-6-29-13/h2-8,20H,1H3/b10-7+,20-14-
• InChIKey: PSLJPBGVRNGGBF-VSYZJNMKSA-N
• XLogP: 3.35
• TPSA: 129.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate (CID 46252534) is [2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate.

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

The canonical SMILES for [2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate is [H]/N=C1C(=C\c2ccc(OC(=O)c3cccs3)c(Br)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

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

The InChIKey is PSLJPBGVRNGGBF-VSYZJNMKSA-N. The full InChI is InChI=1S/C18H11BrN4O5S3/c1-31(26,27)18-22-23-14(20)10(15(24)21-17(23)30-18)7-9-4-5-12(11(19)8-9)28-16(25)13-3-2-6-29-13/h2-8,20H,1H3/b10-7+,20-14-.

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

[2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 539.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 46252534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).