2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole

C25H22Cl2N4O4S2 — CID 155570850

IUPAC2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole
SMILESCOC1C(n2cc(-c3nccs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C25H22Cl2N4O4S2/c1-32-22-20(31-12-17(29-30-31)23-28-9-10-36-23)21-18(13-33-24(35-21)14-5-3-2-4-6-14)34-25(22)37-19-11-15(26)7-8-16(19)27/h2-12,18,20-22,24-25H,13H2,1H3/t18?,20?,21-,22?,24?,25+/m0/s1
InChIKeyDSKOXMCHVMZFBU-HUWRPGJSSA-N
MW577.52 g/mol
LogP5.90
Rot. Bonds6

About 2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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 155570850) has the molecular formula C25H22Cl2N4O4S2 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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 Name2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole
PubChem CID155570850
Molecular FormulaC25H22Cl2N4O4S2
Molecular Weight577.52 g/mol
Exact Mass576.05
IUPAC Name2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole
SMILESCOC1C(n2cc(-c3nccs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C25H22Cl2N4O4S2/c1-32-22-20(31-12-17(29-30-31)23-28-9-10-36-23)21-18(13-33-24(35-21)14-5-3-2-4-6-14)34-25(22)37-19-11-15(26)7-8-16(19)27/h2-12,18,20-22,24-25H,13H2,1H3/t18?,20?,21-,22?,24?,25+/m0/s1
InChIKeyDSKOXMCHVMZFBU-HUWRPGJSSA-N
XLogP5.90
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole (CID 155570850) is 2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-1,3-thiazole is COC1C(n2cc(-c3nccs3)nn2)[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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 DSKOXMCHVMZFBU-HUWRPGJSSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4S2/c1-32-22-20(31-12-17(29-30-31)23-28-9-10-36-23)21-18(13-33-24(35-21)14-5-3-2-4-6-14)34-25(22)37-19-11-15(26)7-8-16(19)27/h2-12,18,20-22,24-25H,13H2,1H3/t18?,20?,21-,22?,24?,25+/m0/s1.
What are the key properties of 2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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 577.52 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6R,8aR)-6-(2,5-dichlorophenyl)sulfanyl-7-methoxy-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 155570850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).