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

C26H20N4O4S — CID 2184001

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

ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2184001) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 2184001
• Molecular Formula: C26H20N4O4S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.12
• IUPAC Name: ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• SMILES: [H]/N=C1C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)/C(=O)N=C2SC(c3ccccc3C)=NN2/1
• InChI: InChI=1S/C26H20N4O4S/c1-3-33-25(32)17-10-8-16(9-11-17)21-13-12-18(34-21)14-20-22(27)30-26(28-23(20)31)35-24(29-30)19-7-5-4-6-15(19)2/h4-14,27H,3H2,1-2H3/b20-14-,27-22-
• InChIKey: CWXRFNWFPUNJDN-AYYXRDHQSA-N
• XLogP: 5.10
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	5.10
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-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (CID 2184001) is ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-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-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is [H]/N=C1C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)/C(=O)N=C2SC(c3ccccc3C)=NN2/1.

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

The InChIKey is CWXRFNWFPUNJDN-AYYXRDHQSA-N. The full InChI is InChI=1S/C26H20N4O4S/c1-3-33-25(32)17-10-8-16(9-11-17)21-13-12-18(34-21)14-20-22(27)30-26(28-23(20)31)35-24(29-30)19-7-5-4-6-15(19)2/h4-14,27H,3H2,1-2H3/b20-14-,27-22-.

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

ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 484.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2184001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).