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

C30H25N5O2S — CID 22306294

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

(6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 22306294) has the molecular formula C30H25N5O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is (6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 22306294
• Molecular Formula: C30H25N5O2S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.17
• IUPAC Name: (6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(Cc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
• InChI: InChI=1S/C30H25N5O2S/c1-19-9-3-5-11-21(19)16-34-17-22(23-12-6-7-13-25(23)34)15-24-28(31)35-30(32-29(24)36)38-27(33-35)18-37-26-14-8-4-10-20(26)2/h3-15,17,31H,16,18H2,1-2H3/b24-15+,31-28-
• InChIKey: YQQFLKZWOVLDQH-OCBWHMNCSA-N
• XLogP: 6.00
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	6.00
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 22306294) is (6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(Cc3ccccc3C)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1.

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

The InChIKey is YQQFLKZWOVLDQH-OCBWHMNCSA-N. The full InChI is InChI=1S/C30H25N5O2S/c1-19-9-3-5-11-21(19)16-34-17-22(23-12-6-7-13-25(23)34)15-24-28(31)35-30(32-29(24)36)38-27(33-35)18-37-26-14-8-4-10-20(26)2/h3-15,17,31H,16,18H2,1-2H3/b24-15+,31-28-.

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

(6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 519.63 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-5-imino-2-[(2-methylphenoxy)methyl]-6-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 22306294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).