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

C23H16Cl2N6OS — CID 2048216

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

(6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2048216) has the molecular formula C23H16Cl2N6OS and a molecular weight of 495.40 g/mol. Its IUPAC name is (6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2048216
• Molecular Formula: C23H16Cl2N6OS
• Molecular Weight: 495.40 g/mol
• Exact Mass: 494.05
• IUPAC Name: (6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C23H16Cl2N6OS/c1-12-8-15(13(2)30(12)19-6-5-16(24)10-18(19)25)9-17-20(26)31-23(28-21(17)32)33-22(29-31)14-4-3-7-27-11-14/h3-11,26H,1-2H3/b17-9+,26-20-
• InChIKey: NYGCYTJAFCVCAM-XOKDJILNSA-N
• XLogP: 5.46
• TPSA: 86.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	5.46
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)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2048216) is (6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3ccc(Cl)cc3Cl)c2C)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is NYGCYTJAFCVCAM-XOKDJILNSA-N. The full InChI is InChI=1S/C23H16Cl2N6OS/c1-12-8-15(13(2)30(12)19-6-5-16(24)10-18(19)25)9-17-20(26)31-23(28-21(17)32)33-22(29-31)14-4-3-7-27-11-14/h3-11,26H,1-2H3/b17-9+,26-20-.

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

(6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 495.40 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2048216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).