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

C19H11F3N4O4S — CID 46498772

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

methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 46498772) has the molecular formula C19H11F3N4O4S and a molecular weight of 448.38 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 46498772
• Molecular Formula: C19H11F3N4O4S
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.05
• IUPAC Name: methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
• SMILES: [H]/N=C1C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)/C(=O)N=C2SC(C(F)(F)F)=NN2/1
• InChI: InChI=1S/C19H11F3N4O4S/c1-29-16(28)11-5-3-2-4-10(11)13-7-6-9(30-13)8-12-14(23)26-18(24-15(12)27)31-17(25-26)19(20,21)22/h2-8,23H,1H3/b12-8-,23-14-
• InChIKey: HNGFJBDYGMUWTC-PLJZRZRTSA-N
• XLogP: 3.91
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	3.91
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 methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (CID 46498772) is methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

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

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

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

The InChIKey is HNGFJBDYGMUWTC-PLJZRZRTSA-N. The full InChI is InChI=1S/C19H11F3N4O4S/c1-29-16(28)11-5-3-2-4-10(11)13-7-6-9(30-13)8-12-14(23)26-18(24-15(12)27)31-17(25-26)19(20,21)22/h2-8,23H,1H3/b12-8-,23-14-.

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

methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 448.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 46498772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).