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

C24H24N4O3S — CID 3603091

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

5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3603091) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3603091
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: 5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccccc2OCCOc2cccc(C)c2)C(=O)N=C2SC(C(C)C)=NN21
• InChI: InChI=1S/C24H24N4O3S/c1-15(2)23-27-28-21(25)19(22(29)26-24(28)32-23)14-17-8-4-5-10-20(17)31-12-11-30-18-9-6-7-16(3)13-18/h4-10,13-15,25H,11-12H2,1-3H3/b19-14?,25-21+
• InChIKey: OFICWQGIDQSADK-QCIJEGJASA-N
• XLogP: 4.73
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3603091) is 5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccccc2OCCOc2cccc(C)c2)C(=O)N=C2SC(C(C)C)=NN21.

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

The InChIKey is OFICWQGIDQSADK-QCIJEGJASA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15(2)23-27-28-21(25)19(22(29)26-24(28)32-23)14-17-8-4-5-10-20(17)31-12-11-30-18-9-6-7-16(3)13-18/h4-10,13-15,25H,11-12H2,1-3H3/b19-14?,25-21+.

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

5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 448.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3603091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).