5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H26N6O3S — CID 3786919

About 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3786919) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3786919
• Molecular Formula: C28H26N6O3S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.18
• IUPAC Name: 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(Cc3ccc(C)cc3)c3ccccc23)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21
• InChI: InChI=1S/C28H26N6O3S/c1-18-6-8-19(9-7-18)16-33-17-20(21-4-2-3-5-23(21)33)14-22-26(29)34-28(30-27(22)36)38-24(31-34)15-25(35)32-10-12-37-13-11-32/h2-9,14,17,29H,10-13,15-16H2,1H3/b22-14?,29-26-
• InChIKey: UFRWHQSKRNJQLR-VQRJWBDZSA-N
• XLogP: 3.87
• TPSA: 103.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	3.87
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 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3786919) is 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(Cc3ccc(C)cc3)c3ccccc23)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21.

What is the InChIKey of 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is UFRWHQSKRNJQLR-VQRJWBDZSA-N. The full InChI is InChI=1S/C28H26N6O3S/c1-18-6-8-19(9-7-18)16-33-17-20(21-4-2-3-5-23(21)33)14-22-26(29)34-28(30-27(22)36)38-24(31-34)15-25(35)32-10-12-37-13-11-32/h2-9,14,17,29H,10-13,15-16H2,1H3/b22-14?,29-26-.

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

5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 526.62 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3786919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).