2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole

C26H23ClN6O4S2 — CID 166587161

About 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole

2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole (PubChem CID 166587161) has the molecular formula C26H23ClN6O4S2 and a molecular weight of 583.10 g/mol. Its IUPAC name is 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole
• PubChem CID: 166587161
• Molecular Formula: C26H23ClN6O4S2
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.09
• IUPAC Name: 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole
• SMILES: [C-]#[N+]c1ncc(Cl)cc1S[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nccs3)nn2)C1OCC
• InChI: InChI=1S/C26H23ClN6O4S2/c1-3-34-22-20(33-13-17(31-32-33)24-29-9-10-38-24)21-18(14-35-25(37-21)15-7-5-4-6-8-15)36-26(22)39-19-11-16(27)12-30-23(19)28-2/h4-13,18,20-22,25-26H,3,14H2,1H3/t18?,20-,21-,22?,25?,26+/m0/s1
• InChIKey: IZZQHSMMRKRHGM-ASCJQABUSA-N
• XLogP: 5.58
• TPSA: 97.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole?

The IUPAC name of 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole (CID 166587161) is 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole.

What is the SMILES notation for 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole?

The canonical SMILES for 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole is [C-]#[N+]c1ncc(Cl)cc1S[C@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3nccs3)nn2)C1OCC.

What is the InChIKey of 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole?

The InChIKey is IZZQHSMMRKRHGM-ASCJQABUSA-N. The full InChI is InChI=1S/C26H23ClN6O4S2/c1-3-34-22-20(33-13-17(31-32-33)24-29-9-10-38-24)21-18(14-35-25(37-21)15-7-5-4-6-8-15)36-26(22)39-19-11-16(27)12-30-23(19)28-2/h4-13,18,20-22,25-26H,3,14H2,1H3/t18?,20-,21-,22?,25?,26+/m0/s1.

What are the key properties of 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole?

2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole has a molecular weight of 583.10 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(6R,8S,8aR)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole is sourced from PubChem (CID 166587161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).