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

C24H16N4O4S2 — CID 2895877

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

[4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 2895877) has the molecular formula C24H16N4O4S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is [4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 2895877
• Molecular Formula: C24H16N4O4S2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.06
• IUPAC Name: [4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
• SMILES: [H]/N=C1\C(=Cc2ccc(OC(=O)c3cccs3)c(OC)c2)C(=O)N=C2SC(c3ccccc3)=NN21
• InChI: InChI=1S/C24H16N4O4S2/c1-31-18-13-14(9-10-17(18)32-23(30)19-8-5-11-33-19)12-16-20(25)28-24(26-21(16)29)34-22(27-28)15-6-3-2-4-7-15/h2-13,25H,1H3/b16-12?,25-20+
• InChIKey: JNVCOMHDMCCKRR-DDYTUKPKSA-N
• XLogP: 4.64
• TPSA: 104.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	4.64
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-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 2895877) is [4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

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

The canonical SMILES for [4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is [H]/N=C1\C(=Cc2ccc(OC(=O)c3cccs3)c(OC)c2)C(=O)N=C2SC(c3ccccc3)=NN21.

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

The InChIKey is JNVCOMHDMCCKRR-DDYTUKPKSA-N. The full InChI is InChI=1S/C24H16N4O4S2/c1-31-18-13-14(9-10-17(18)32-23(30)19-8-5-11-33-19)12-16-20(25)28-24(26-21(16)29)34-22(27-28)15-6-3-2-4-7-15/h2-13,25H,1H3/b16-12?,25-20+.

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

[4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2895877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).