methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate

C20H24N2O5S2 — CID 101040932

About methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate

methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate (PubChem CID 101040932) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate.

Molecular Properties

• Compound Name: methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
• PubChem CID: 101040932
• Molecular Formula: C20H24N2O5S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.11
• IUPAC Name: methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
• SMILES: COC(=O)/C=C(\OC)C(C)C(/C=C/c1csc(-c2csc(C3(C)CO3)n2)n1)OC
• InChI: InChI=1S/C20H24N2O5S2/c1-12(16(25-4)8-17(23)26-5)15(24-3)7-6-13-9-28-18(21-13)14-10-29-19(22-14)20(2)11-27-20/h6-10,12,15H,11H2,1-5H3/b7-6+,16-8-
• InChIKey: CSHVGXQYZMMSBE-MZRWPZDNSA-N
• XLogP: 3.88
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate?

The IUPAC name of methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate (CID 101040932) is methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate.

What is the SMILES notation for methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate?

The canonical SMILES for methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate is COC(=O)/C=C(\OC)C(C)C(/C=C/c1csc(-c2csc(C3(C)CO3)n2)n1)OC.

What is the InChIKey of methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate?

The InChIKey is CSHVGXQYZMMSBE-MZRWPZDNSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-12(16(25-4)8-17(23)26-5)15(24-3)7-6-13-9-28-18(21-13)14-10-29-19(22-14)20(2)11-27-20/h6-10,12,15H,11H2,1-5H3/b7-6+,16-8-.

What are the key properties of methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate?

methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate has a molecular weight of 436.56 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate is sourced from PubChem (CID 101040932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).