(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide

C25H33N3O4S2 — CID 162926103

About (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide

(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide (PubChem CID 162926103) has the molecular formula C25H33N3O4S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide.

Molecular Properties

• Compound Name: (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
• PubChem CID: 162926103
• Molecular Formula: C25H33N3O4S2
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.19
• IUPAC Name: (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
• SMILES: CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/[C@H]3O[C@H]3C(C)C)n2)n1)OC
• InChI: InChI=1S/C25H33N3O4S2/c1-14(2)23-20(32-23)9-7-15(3)24-28-18(13-34-24)25-27-17(12-33-25)8-10-19(30-5)16(4)21(31-6)11-22(26)29/h7-16,19-20,23H,1-6H3,(H2,26,29)/b9-7+,10-8+,21-11+/t15-,16+,19-,20+,23-/m0/s1
• InChIKey: KCUOZRWMBFXFGA-QMMFTAPQSA-N
• XLogP: 5.03
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide?

The IUPAC name of (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide (CID 162926103) is (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide.

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

The canonical SMILES for (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide is CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@H](C)/C=C/[C@H]3O[C@H]3C(C)C)n2)n1)OC.

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

The InChIKey is KCUOZRWMBFXFGA-QMMFTAPQSA-N. The full InChI is InChI=1S/C25H33N3O4S2/c1-14(2)23-20(32-23)9-7-15(3)24-28-18(13-34-24)25-27-17(12-33-25)8-10-19(30-5)16(4)21(31-6)11-22(26)29/h7-16,19-20,23H,1-6H3,(H2,26,29)/b9-7+,10-8+,21-11+/t15-,16+,19-,20+,23-/m0/s1.

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

(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide has a molecular weight of 503.69 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide is sourced from PubChem (CID 162926103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).