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

C21H20ClN5OS — CID 46253040

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

(6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253040) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is (6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46253040
• Molecular Formula: C21H20ClN5OS
• Molecular Weight: 425.95 g/mol
• Exact Mass: 425.11
• IUPAC Name: (6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cccn2-c2cccc(Cl)c2)/C(=O)N=C2SC(CCCCC)=NN2/1
• InChI: InChI=1S/C21H20ClN5OS/c1-2-3-4-10-18-25-27-19(23)17(20(28)24-21(27)29-18)13-16-9-6-11-26(16)15-8-5-7-14(22)12-15/h5-9,11-13,23H,2-4,10H2,1H3/b17-13+,23-19-
• InChIKey: VOPBHONBHQBYMY-BNIUEJHNSA-N
• XLogP: 5.33
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.95
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253040) is (6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2cccc(Cl)c2)/C(=O)N=C2SC(CCCCC)=NN2/1.

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

The InChIKey is VOPBHONBHQBYMY-BNIUEJHNSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-2-3-4-10-18-25-27-19(23)17(20(28)24-21(27)29-18)13-16-9-6-11-26(16)15-8-5-7-14(22)12-15/h5-9,11-13,23H,2-4,10H2,1H3/b17-13+,23-19-.

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

(6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 425.95 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).