(6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H23FN4O3S — CID 46499046

About (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46499046) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46499046
• Molecular Formula: C24H23FN4O3S
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.15
• IUPAC Name: (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)/C(=O)N=C2SC(CC(C)C)=NN2/1
• InChI: InChI=1S/C24H23FN4O3S/c1-14(2)10-21-28-29-22(26)18(23(30)27-24(29)33-21)11-16-6-9-19(20(12-16)31-3)32-13-15-4-7-17(25)8-5-15/h4-9,11-12,14,26H,10,13H2,1-3H3/b18-11-,26-22-
• InChIKey: SUGXJBMBFXVBKN-VQEMAIGYSA-N
• XLogP: 5.08
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46499046) is (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)/C(=O)N=C2SC(CC(C)C)=NN2/1.

What is the InChIKey of (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is SUGXJBMBFXVBKN-VQEMAIGYSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-14(2)10-21-28-29-22(26)18(23(30)27-24(29)33-21)11-16-6-9-19(20(12-16)31-3)32-13-15-4-7-17(25)8-5-15/h4-9,11-12,14,26H,10,13H2,1-3H3/b18-11-,26-22-.

What are the key properties of (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 466.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46499046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).