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

C20H11Cl2N5O2S — CID 46253082

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

(6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253082) has the molecular formula C20H11Cl2N5O2S and a molecular weight of 456.31 g/mol. Its IUPAC name is (6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46253082
• Molecular Formula: C20H11Cl2N5O2S
• Molecular Weight: 456.31 g/mol
• Exact Mass: 455.00
• IUPAC Name: (6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cccn2-c2cc(Cl)cc(Cl)c2)/C(=O)N=C2SC(c3ccco3)=NN2/1
• InChI: InChI=1S/C20H11Cl2N5O2S/c21-11-7-12(22)9-14(8-11)26-5-1-3-13(26)10-15-17(23)27-20(24-18(15)28)30-19(25-27)16-4-2-6-29-16/h1-10,23H/b15-10+,23-17-
• InChIKey: IJHHMEATYLJFLP-QLSBQKCISA-N
• XLogP: 5.04
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.31
LogP ≤ 5	5.04
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-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253082) is (6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2cc(Cl)cc(Cl)c2)/C(=O)N=C2SC(c3ccco3)=NN2/1.

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

The InChIKey is IJHHMEATYLJFLP-QLSBQKCISA-N. The full InChI is InChI=1S/C20H11Cl2N5O2S/c21-11-7-12(22)9-14(8-11)26-5-1-3-13(26)10-15-17(23)27-20(24-18(15)28)30-19(25-27)16-4-2-6-29-16/h1-10,23H/b15-10+,23-17-.

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

(6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 456.31 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).