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

C26H20ClN5O4S — CID 4859257

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

6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4859257) has the molecular formula C26H20ClN5O4S and a molecular weight of 534.00 g/mol. Its IUPAC name is 6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4859257
• Molecular Formula: C26H20ClN5O4S
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.09
• IUPAC Name: 6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOc3cccc(OC)c3)c(Cl)c2)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C26H20ClN5O4S/c1-34-18-5-2-6-19(14-18)35-10-11-36-22-8-7-16(13-21(22)27)12-20-23(28)32-26(30-24(20)33)37-25(31-32)17-4-3-9-29-15-17/h2-9,12-15,28H,10-11H2,1H3/b20-12?,28-23+
• InChIKey: AQHITIXGWXQFER-SFSUWJIQSA-N
• XLogP: 4.87
• TPSA: 109.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4859257) is 6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]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-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3cccc(OC)c3)c(Cl)c2)C(=O)N=C2SC(c3cccnc3)=NN21.

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

The InChIKey is AQHITIXGWXQFER-SFSUWJIQSA-N. The full InChI is InChI=1S/C26H20ClN5O4S/c1-34-18-5-2-6-19(14-18)35-10-11-36-22-8-7-16(13-21(22)27)12-20-23(28)32-26(30-24(20)33)37-25(31-32)17-4-3-9-29-15-17/h2-9,12-15,28H,10-11H2,1H3/b20-12?,28-23+.

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

6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 534.00 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-chloro-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4859257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).