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

C32H26N4O4S — CID 3801397

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

6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3801397) has the molecular formula C32H26N4O4S and a molecular weight of 562.65 g/mol. Its IUPAC name is 6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3801397
• Molecular Formula: C32H26N4O4S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.17
• IUPAC Name: 6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2ccc(OCc3cccc4ccccc34)c(OCC)c2)C(=O)N=C2SC(COc3ccccc3)=NN21
• InChI: InChI=1S/C32H26N4O4S/c1-2-38-28-18-21(15-16-27(28)40-19-23-11-8-10-22-9-6-7-14-25(22)23)17-26-30(33)36-32(34-31(26)37)41-29(35-36)20-39-24-12-4-3-5-13-24/h3-18,33H,2,19-20H2,1H3/b26-17?,33-30-
• InChIKey: PLKLPJNYUHZILB-RZGDGWSKSA-N
• XLogP: 6.52
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	6.52
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3801397) is 6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2ccc(OCc3cccc4ccccc34)c(OCC)c2)C(=O)N=C2SC(COc3ccccc3)=NN21.

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

The InChIKey is PLKLPJNYUHZILB-RZGDGWSKSA-N. The full InChI is InChI=1S/C32H26N4O4S/c1-2-38-28-18-21(15-16-27(28)40-19-23-11-8-10-22-9-6-7-14-25(22)23)17-26-30(33)36-32(34-31(26)37)41-29(35-36)20-39-24-12-4-3-5-13-24/h3-18,33H,2,19-20H2,1H3/b26-17?,33-30-.

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

6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 562.65 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3801397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).