ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate

C25H17ClN4O4S — CID 3420592

About ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 3420592) has the molecular formula C25H17ClN4O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 3420592
• Molecular Formula: C25H17ClN4O4S
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.07
• IUPAC Name: ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• SMILES: [H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21
• InChI: InChI=1S/C25H17ClN4O4S/c1-2-33-24(32)15-9-7-14(8-10-15)20-12-11-16(34-20)13-18-21(27)30-25(28-22(18)31)35-23(29-30)17-5-3-4-6-19(17)26/h3-13,27H,2H2,1H3/b18-13?,27-21+
• InChIKey: LNCVTMKEKDVOAN-VIXUAEMYSA-N
• XLogP: 5.44
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (CID 3420592) is ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is [H]/N=C1\C(=Cc2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21.

What is the InChIKey of ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is LNCVTMKEKDVOAN-VIXUAEMYSA-N. The full InChI is InChI=1S/C25H17ClN4O4S/c1-2-33-24(32)15-9-7-14(8-10-15)20-12-11-16(34-20)13-18-21(27)30-25(28-22(18)31)35-23(29-30)17-5-3-4-6-19(17)26/h3-13,27H,2H2,1H3/b18-13?,27-21+.

What are the key properties of ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 504.96 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3420592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).