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

C23H25N5O3S — CID 6147472

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

(6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6147472) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6147472
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: (6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3cc(OC)ccc3OC)c2C)/C(=O)N=C2SC(CCC)=NN2/1
• InChI: InChI=1S/C23H25N5O3S/c1-6-7-20-26-28-21(24)17(22(29)25-23(28)32-20)11-15-10-13(2)27(14(15)3)18-12-16(30-4)8-9-19(18)31-5/h8-12,24H,6-7H2,1-5H3/b17-11+,24-21-
• InChIKey: UODQGHATPGRFEO-NETVRMAUSA-N
• XLogP: 4.53
• TPSA: 92.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	4.53
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': '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)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6147472) is (6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3cc(OC)ccc3OC)c2C)/C(=O)N=C2SC(CCC)=NN2/1.

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

The InChIKey is UODQGHATPGRFEO-NETVRMAUSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-6-7-20-26-28-21(24)17(22(29)25-23(28)32-20)11-15-10-13(2)27(14(15)3)18-12-16(30-4)8-9-19(18)31-5/h8-12,24H,6-7H2,1-5H3/b17-11+,24-21-.

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

(6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 451.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6147472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).