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

C25H26N4O5S2 — CID 46252010

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

(6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46252010) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46252010
• Molecular Formula: C25H26N4O5S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.13
• IUPAC Name: (6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCCOc3ccc(C)c(C)c3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1
• InChI: InChI=1S/C25H26N4O5S2/c1-4-36(31,32)25-28-35-24-27-23(30)21(22(26)29(24)25)15-18-7-10-19(11-8-18)33-12-5-13-34-20-9-6-16(2)17(3)14-20/h6-11,14-15,26H,4-5,12-13H2,1-3H3/b21-15-,26-22+
• InChIKey: REJCDSRQJZHHNN-ZRTJXFFSSA-N
• XLogP: 4.16
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46252010) is (6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCCOc3ccc(C)c(C)c3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1.

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

The InChIKey is REJCDSRQJZHHNN-ZRTJXFFSSA-N. The full InChI is InChI=1S/C25H26N4O5S2/c1-4-36(31,32)25-28-35-24-27-23(30)21(22(26)29(24)25)15-18-7-10-19(11-8-18)33-12-5-13-34-20-9-6-16(2)17(3)14-20/h6-11,14-15,26H,4-5,12-13H2,1-3H3/b21-15-,26-22+.

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

(6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 526.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-ethylsulfonyl-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46252010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).