6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H20ClN5O3S — CID 3563000

About 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3563000) has the molecular formula C26H20ClN5O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3563000
• Molecular Formula: C26H20ClN5O3S
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.10
• IUPAC Name: 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCCOc3ccc(Cl)cc3)cc2)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C26H20ClN5O3S/c27-19-6-10-21(11-7-19)35-14-2-13-34-20-8-4-17(5-9-20)15-22-23(28)32-26(30-24(22)33)36-25(31-32)18-3-1-12-29-16-18/h1,3-12,15-16,28H,2,13-14H2/b22-15?,28-23+
• InChIKey: FXEXMSRFANXMJQ-RGFBBTHMSA-N
• XLogP: 5.25
• TPSA: 100.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	5.25
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': '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 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3563000) is 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCCOc3ccc(Cl)cc3)cc2)C(=O)N=C2SC(c3cccnc3)=NN21.

What is the InChIKey of 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is FXEXMSRFANXMJQ-RGFBBTHMSA-N. The full InChI is InChI=1S/C26H20ClN5O3S/c27-19-6-10-21(11-7-19)35-14-2-13-34-20-8-4-17(5-9-20)15-22-23(28)32-26(30-24(22)33)36-25(31-32)18-3-1-12-29-16-18/h1,3-12,15-16,28H,2,13-14H2/b22-15?,28-23+.

What are the key properties of 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 518.00 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3563000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).