(6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H18ClN5O2S — CID 2185848

About (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2185848) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2185848
• Molecular Formula: C23H18ClN5O2S
• Molecular Weight: 463.95 g/mol
• Exact Mass: 463.09
• IUPAC Name: (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cn(CCCOc3ccccc3Cl)c3ccccc23)/C(=O)N=C2SC=NN2/1
• InChI: InChI=1S/C23H18ClN5O2S/c24-18-7-2-4-9-20(18)31-11-5-10-28-13-15(16-6-1-3-8-19(16)28)12-17-21(25)29-23(27-22(17)30)32-14-26-29/h1-4,6-9,12-14,25H,5,10-11H2/b17-12-,25-21-
• InChIKey: JPSAAWWVQGQVKW-FJUVEKCXSA-N
• XLogP: 5.01
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.95
LogP ≤ 5	5.01
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': '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 (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2185848) is (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cn(CCCOc3ccccc3Cl)c3ccccc23)/C(=O)N=C2SC=NN2/1.

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

The InChIKey is JPSAAWWVQGQVKW-FJUVEKCXSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c24-18-7-2-4-9-20(18)31-11-5-10-28-13-15(16-6-1-3-8-19(16)28)12-17-21(25)29-23(27-22(17)30)32-14-26-29/h1-4,6-9,12-14,25H,5,10-11H2/b17-12-,25-21-.

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

(6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 463.95 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2185848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).