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

C20H28N2O4S2 — CID 10550272

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

methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate (PubChem CID 10550272) has the molecular formula C20H28N2O4S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate.

Molecular Properties

• Compound Name: methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
• PubChem CID: 10550272
• Molecular Formula: C20H28N2O4S2
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.15
• IUPAC Name: methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
• SMILES: COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc([C@@H]2CSC(C(C)C)=N2)n1)OC
• InChI: InChI=1S/C20H28N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,12-13,15-16H,11H2,1-6H3/b8-7+,17-9+/t13-,15+,16+/m1/s1
• InChIKey: MKHXEKLNLZKVLK-NOVXTXEHSA-N
• XLogP: 4.35
• TPSA: 70.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	4.35
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)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate?

The IUPAC name of methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate (CID 10550272) is methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate.

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

The canonical SMILES for methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate is COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc([C@@H]2CSC(C(C)C)=N2)n1)OC.

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

The InChIKey is MKHXEKLNLZKVLK-NOVXTXEHSA-N. The full InChI is InChI=1S/C20H28N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,12-13,15-16H,11H2,1-6H3/b8-7+,17-9+/t13-,15+,16+/m1/s1.

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

methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate has a molecular weight of 424.59 g/mol, XLogP of 4.35, 9 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)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate is sourced from PubChem (CID 10550272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).