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

C29H23N5O2S — CID 6518015

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

(6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6518015) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6518015
• Molecular Formula: C29H23N5O2S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.16
• IUPAC Name: (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(Cc3ccccc3)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
• InChI: InChI=1S/C29H23N5O2S/c1-19-9-5-8-14-25(19)36-18-26-32-34-27(30)23(28(35)31-29(34)37-26)15-21-17-33(16-20-10-3-2-4-11-20)24-13-7-6-12-22(21)24/h2-15,17,30H,16,18H2,1H3/b23-15-,30-27-
• InChIKey: QCIBIOLRPZFBDS-KWSKTOGSSA-N
• XLogP: 5.70
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	5.70
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 (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6518015) is (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(Cc3ccccc3)c3ccccc23)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1.

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

The InChIKey is QCIBIOLRPZFBDS-KWSKTOGSSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-19-9-5-8-14-25(19)36-18-26-32-34-27(30)23(28(35)31-29(34)37-26)15-21-17-33(16-20-10-3-2-4-11-20)24-13-7-6-12-22(21)24/h2-15,17,30H,16,18H2,1H3/b23-15-,30-27-.

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

(6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 505.60 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6518015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).