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

C25H26N4O6S2 — CID 46252263

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

(6Z)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46252263) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46252263
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: (6Z)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCCOc3ccccc3OC)cc2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1
• InChI: InChI=1S/C25H26N4O6S2/c1-16(2)37(31,32)25-28-36-24-27-23(30)19(22(26)29(24)25)15-17-9-11-18(12-10-17)34-13-6-14-35-21-8-5-4-7-20(21)33-3/h4-5,7-12,15-16,26H,6,13-14H2,1-3H3/b19-15-,26-22+
• InChIKey: VZINFLUPDXHMOQ-GENQCOSKSA-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)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46252263) is (6Z)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCCOc3ccccc3OC)cc2)\C(=O)N=C2SN=C(S(=O)(=O)C(C)C)N2\1.

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

The InChIKey is VZINFLUPDXHMOQ-GENQCOSKSA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-16(2)37(31,32)25-28-36-24-27-23(30)19(22(26)29(24)25)15-17-9-11-18(12-10-17)34-13-6-14-35-21-8-5-4-7-20(21)33-3/h4-5,7-12,15-16,26H,6,13-14H2,1-3H3/b19-15-,26-22+.

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

(6Z)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-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)-5-imino-6-[[4-[3-(2-methoxyphenoxy)propoxy]phenyl]methylidene]-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46252263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).