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

C26H27FN4O2S — CID 56727892

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

(6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727892) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is (6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56727892
• Molecular Formula: C26H27FN4O2S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.18
• IUPAC Name: (6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccccc3F)cc2)/C(=O)N=C2SC(CCCCCCC)=NN2/1
• InChI: InChI=1S/C26H27FN4O2S/c1-2-3-4-5-6-11-23-30-31-24(28)21(25(32)29-26(31)34-23)16-18-12-14-20(15-13-18)33-17-19-9-7-8-10-22(19)27/h7-10,12-16,28H,2-6,11,17H2,1H3/b21-16-,28-24-
• InChIKey: UUXVVPLUAMZMEO-CPVRDGELSA-N
• XLogP: 6.38
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727892) is (6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccccc3F)cc2)/C(=O)N=C2SC(CCCCCCC)=NN2/1.

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

The InChIKey is UUXVVPLUAMZMEO-CPVRDGELSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-2-3-4-5-6-11-23-30-31-24(28)21(25(32)29-26(31)34-23)16-18-12-14-20(15-13-18)33-17-19-9-7-8-10-22(19)27/h7-10,12-16,28H,2-6,11,17H2,1H3/b21-16-,28-24-.

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

(6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 478.59 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).