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

C24H24N4O6S2 — CID 46251701

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

(6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46251701) has the molecular formula C24H24N4O6S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is (6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 46251701
• Molecular Formula: C24H24N4O6S2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.11
• IUPAC Name: (6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCCOc3cccc(C)c3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1
• InChI: InChI=1S/C24H24N4O6S2/c1-15-6-4-7-17(12-15)33-10-5-11-34-19-9-8-16(14-20(19)32-2)13-18-21(25)28-23(26-22(18)29)35-27-24(28)36(3,30)31/h4,6-9,12-14,25H,5,10-11H2,1-3H3/b18-13-,25-21+
• InChIKey: OJJIYTXFFLIUGF-OQJKFJKISA-N
• XLogP: 3.47
• TPSA: 130.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.47
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-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46251701) is (6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCCOc3cccc(C)c3)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1.

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

The InChIKey is OJJIYTXFFLIUGF-OQJKFJKISA-N. The full InChI is InChI=1S/C24H24N4O6S2/c1-15-6-4-7-17(12-15)33-10-5-11-34-19-9-8-16(14-20(19)32-2)13-18-21(25)28-23(26-22(18)29)35-27-24(28)36(3,30)31/h4,6-9,12-14,25H,5,10-11H2,1-3H3/b18-13-,25-21+.

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

(6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 528.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-6-[[3-methoxy-4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46251701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).