(6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C25H26N4O6S2 — CID 46252181

About (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46252181) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46252181
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3ccccc3)c(OCC)c2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1
• InChI: InChI=1S/C25H26N4O6S2/c1-4-33-21-15-17(10-11-20(21)35-13-12-34-18-8-6-5-7-9-18)14-19-22(26)29-24(27-23(19)30)36-28-25(29)37(31,32)16(2)3/h5-11,14-16,26H,4,12-13H2,1-3H3/b19-14-,26-22+
• InChIKey: AVQSNKLIXPUFSL-DNSQYUDISA-N
• XLogP: 3.94
• TPSA: 130.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46252181) is (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3ccccc3)c(OCC)c2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1.

What is the InChIKey of (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The InChIKey is AVQSNKLIXPUFSL-DNSQYUDISA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-4-33-21-15-17(10-11-20(21)35-13-12-34-18-8-6-5-7-9-18)14-19-22(26)29-24(27-23(19)30)36-28-25(29)37(31,32)16(2)3/h5-11,14-16,26H,4,12-13H2,1-3H3/b19-14-,26-22+.

What are the key properties of (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

(6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 542.64 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46252181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).