(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H20ClN5O2S — CID 2021971

About (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2021971) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2021971
• Molecular Formula: C25H20ClN5O2S
• Molecular Weight: 489.99 g/mol
• Exact Mass: 489.10
• IUPAC Name: (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1
• InChI: InChI=1S/C25H20ClN5O2S/c1-14-12-16(15(2)30(14)17-8-10-18(33-3)11-9-17)13-20-22(27)31-25(28-23(20)32)34-24(29-31)19-6-4-5-7-21(19)26/h4-13,27H,1-3H3/b20-13+,27-22-
• InChIKey: VEYRWHSCJSQVRN-ZGKLTPNTSA-N
• XLogP: 5.42
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.99
LogP ≤ 5	5.42
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': 'pyrrole_A(118)', '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)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2021971) is (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)/C(=O)N=C2SC(c3ccccc3Cl)=NN2/1.

What is the InChIKey of (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is VEYRWHSCJSQVRN-ZGKLTPNTSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-14-12-16(15(2)30(14)17-8-10-18(33-3)11-9-17)13-20-22(27)31-25(28-23(20)32)34-24(29-31)19-6-4-5-7-21(19)26/h4-13,27H,1-3H3/b20-13+,27-22-.

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

(6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 489.99 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-(2-chlorophenyl)-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2021971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).