methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate

C21H28N2O4S2 — CID 10789078

About methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate

methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate (PubChem CID 10789078) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
• PubChem CID: 10789078
• Molecular Formula: C21H28N2O4S2
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.15
• IUPAC Name: methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
• SMILES: CCC(C)c1nc(-c2nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)cs2)cs1
• InChI: InChI=1S/C21H28N2O4S2/c1-7-13(2)20-23-16(12-29-20)21-22-15(11-28-21)8-9-17(25-4)14(3)18(26-5)10-19(24)27-6/h8-14,17H,7H2,1-6H3/b9-8+,18-10+/t13?,14-,17+/m1/s1
• InChIKey: ZIULWAKTIMAQPH-ZGXGZCOHSA-N
• XLogP: 5.15
• TPSA: 70.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate?

The IUPAC name of methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate (CID 10789078) is methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate.

What is the SMILES notation for methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate?

The canonical SMILES for methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate is CCC(C)c1nc(-c2nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)cs2)cs1.

What is the InChIKey of methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate?

The InChIKey is ZIULWAKTIMAQPH-ZGXGZCOHSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-7-13(2)20-23-16(12-29-20)21-22-15(11-28-21)8-9-17(25-4)14(3)18(26-5)10-19(24)27-6/h8-14,17H,7H2,1-6H3/b9-8+,18-10+/t13?,14-,17+/m1/s1.

What are the key properties of methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate?

methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate has a molecular weight of 436.60 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate is sourced from PubChem (CID 10789078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).