2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H21N5OS — CID 2896010

About 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2896010) has the molecular formula C27H21N5OS and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2896010
• Molecular Formula: C27H21N5OS
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N=C2SC(CC)=NN21
• InChI: InChI=1S/C27H21N5OS/c1-2-24-30-32-25(28)22(26(33)29-27(32)34-24)14-19-16-31(23-13-6-5-12-21(19)23)15-18-10-7-9-17-8-3-4-11-20(17)18/h3-14,16,28H,2,15H2,1H3/b22-14?,28-25-
• InChIKey: AZWGIMHOLOUCCY-DRJBZUNASA-N
• XLogP: 5.87
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	5.87
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 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2896010) is 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(Cc3cccc4ccccc34)c3ccccc23)C(=O)N=C2SC(CC)=NN21.

What is the InChIKey of 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is AZWGIMHOLOUCCY-DRJBZUNASA-N. The full InChI is InChI=1S/C27H21N5OS/c1-2-24-30-32-25(28)22(26(33)29-27(32)34-24)14-19-16-31(23-13-6-5-12-21(19)23)15-18-10-7-9-17-8-3-4-11-20(17)18/h3-14,16,28H,2,15H2,1H3/b22-14?,28-25-.

What are the key properties of 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 463.57 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-imino-6-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2896010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).