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

C26H23N5O2S — CID 46253114

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

(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253114) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46253114
• Molecular Formula: C26H23N5O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.16
• IUPAC Name: (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cccn2-c2c(C)cccc2C)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
• InChI: InChI=1S/C26H23N5O2S/c1-16-8-4-5-12-21(16)33-15-22-29-31-24(27)20(25(32)28-26(31)34-22)14-19-11-7-13-30(19)23-17(2)9-6-10-18(23)3/h4-14,27H,15H2,1-3H3/b20-14+,27-24-
• InChIKey: MSDABCVBEPAYKC-RQGKAJNZSA-N
• XLogP: 5.10
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.10
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)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253114) is (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2c(C)cccc2C)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1.

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

The InChIKey is MSDABCVBEPAYKC-RQGKAJNZSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-16-8-4-5-12-21(16)33-15-22-29-31-24(27)20(25(32)28-26(31)34-22)14-19-11-7-13-30(19)23-17(2)9-6-10-18(23)3/h4-14,27H,15H2,1-3H3/b20-14+,27-24-.

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

(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 469.57 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).