6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H21ClN4O2S — CID 3624311

About 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3624311) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3624311
• Molecular Formula: C26H21ClN4O2S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.11
• IUPAC Name: 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cc(Cl)ccc2OCc2cccc3ccccc23)C(=O)N=C2SC(CCC)=NN21
• InChI: InChI=1S/C26H21ClN4O2S/c1-2-6-23-30-31-24(28)21(25(32)29-26(31)34-23)14-18-13-19(27)11-12-22(18)33-15-17-9-5-8-16-7-3-4-10-20(16)17/h3-5,7-14,28H,2,6,15H2,1H3/b21-14?,28-24-
• InChIKey: CRMTUEUNOLUZHV-AACOIPTNSA-N
• XLogP: 6.49
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	6.49
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3624311) is 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(Cl)ccc2OCc2cccc3ccccc23)C(=O)N=C2SC(CCC)=NN21.

What is the InChIKey of 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is CRMTUEUNOLUZHV-AACOIPTNSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c1-2-6-23-30-31-24(28)21(25(32)29-26(31)34-23)14-18-13-19(27)11-12-22(18)33-15-17-9-5-8-16-7-3-4-10-20(16)17/h3-5,7-14,28H,2,6,15H2,1H3/b21-14?,28-24-.

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

6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 489.00 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3624311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).