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

C28H22BrFN4O3S — CID 6114159

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

(6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6114159) has the molecular formula C28H22BrFN4O3S and a molecular weight of 593.48 g/mol. Its IUPAC name is (6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6114159
• Molecular Formula: C28H22BrFN4O3S
• Molecular Weight: 593.48 g/mol
• Exact Mass: 592.06
• IUPAC Name: (6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1
• InChI: InChI=1S/C28H22BrFN4O3S/c1-3-36-23-14-17(13-21(29)24(23)37-15-19-6-4-5-7-22(19)30)12-20-25(31)34-28(32-26(20)35)38-27(33-34)18-10-8-16(2)9-11-18/h4-14,31H,3,15H2,1-2H3/b20-12-,31-25-
• InChIKey: QZGKFFJJHSKNMM-TXCMYEJISA-N
• XLogP: 6.54
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.48
LogP ≤ 5	6.54
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-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6114159) is (6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(Br)c(OCc3ccccc3F)c(OCC)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1.

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

The InChIKey is QZGKFFJJHSKNMM-TXCMYEJISA-N. The full InChI is InChI=1S/C28H22BrFN4O3S/c1-3-36-23-14-17(13-21(29)24(23)37-15-19-6-4-5-7-22(19)30)12-20-25(31)34-28(32-26(20)35)38-27(33-34)18-10-8-16(2)9-11-18/h4-14,31H,3,15H2,1-2H3/b20-12-,31-25-.

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

(6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 593.48 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6114159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).