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

C32H29N5O3S — CID 4917887

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

5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4917887) has the molecular formula C32H29N5O3S and a molecular weight of 563.68 g/mol. Its IUPAC name is 5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4917887
• Molecular Formula: C32H29N5O3S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.20
• IUPAC Name: 5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(CCCOc3cccc(C)c3)c3ccccc23)C(=O)N=C2SC(COc3ccccc3C)=NN21
• InChI: InChI=1S/C32H29N5O3S/c1-21-9-7-11-24(17-21)39-16-8-15-36-19-23(25-12-4-5-13-27(25)36)18-26-30(33)37-32(34-31(26)38)41-29(35-37)20-40-28-14-6-3-10-22(28)2/h3-7,9-14,17-19,33H,8,15-16,20H2,1-2H3/b26-18?,33-30-
• InChIKey: UPSMESCKIVQPEH-BLCYWSLFSA-N
• XLogP: 6.43
• TPSA: 92.27 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	563.68
LogP ≤ 5	6.43
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': '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-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4917887) is 5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCCOc3cccc(C)c3)c3ccccc23)C(=O)N=C2SC(COc3ccccc3C)=NN21.

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

The InChIKey is UPSMESCKIVQPEH-BLCYWSLFSA-N. The full InChI is InChI=1S/C32H29N5O3S/c1-21-9-7-11-24(17-21)39-16-8-15-36-19-23(25-12-4-5-13-27(25)36)18-26-30(33)37-32(34-31(26)38)41-29(35-37)20-40-28-14-6-3-10-22(28)2/h3-7,9-14,17-19,33H,8,15-16,20H2,1-2H3/b26-18?,33-30-.

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

5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 563.68 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[3-(3-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4917887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).