(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C29H25ClN8O4S2 — CID 155573188

IUPAC(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCc1nc2ccc(-n3c(C)nnc3[C@@H]3OC4COC(c5ccccc5)O[C@@H]4C(n4cc(-c5nc(Cl)cs5)nn4)C3O)cc2s1
InChIInChI=1S/C29H25ClN8O4S2/c1-14-33-35-27(38(14)17-8-9-18-21(10-17)44-15(2)31-18)26-24(39)23(37-11-19(34-36-37)28-32-22(30)13-43-28)25-20(41-26)12-40-29(42-25)16-6-4-3-5-7-16/h3-11,13,20,23-26,29,39H,12H2,1-2H3/t20?,23?,24?,25-,26+,29?/m0/s1
InChIKeyJXZXWCAUMCJUKA-IMLQHOFESA-N
MW649.16 g/mol
LogP5.02
Rot. Bonds5

About (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 155573188) has the molecular formula C29H25ClN8O4S2 and a molecular weight of 649.16 g/mol. Its IUPAC name is (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID155573188
Molecular FormulaC29H25ClN8O4S2
Molecular Weight649.16 g/mol
Exact Mass648.11
IUPAC Name(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESCc1nc2ccc(-n3c(C)nnc3[C@@H]3OC4COC(c5ccccc5)O[C@@H]4C(n4cc(-c5nc(Cl)cs5)nn4)C3O)cc2s1
InChIInChI=1S/C29H25ClN8O4S2/c1-14-33-35-27(38(14)17-8-9-18-21(10-17)44-15(2)31-18)26-24(39)23(37-11-19(34-36-37)28-32-22(30)13-43-28)25-20(41-26)12-40-29(42-25)16-6-4-3-5-7-16/h3-11,13,20,23-26,29,39H,12H2,1-2H3/t20?,23?,24?,25-,26+,29?/m0/s1
InChIKeyJXZXWCAUMCJUKA-IMLQHOFESA-N
XLogP5.02
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.16
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 155573188) is (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is Cc1nc2ccc(-n3c(C)nnc3[C@@H]3OC4COC(c5ccccc5)O[C@@H]4C(n4cc(-c5nc(Cl)cs5)nn4)C3O)cc2s1.
What is the InChIKey of (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is JXZXWCAUMCJUKA-IMLQHOFESA-N. The full InChI is InChI=1S/C29H25ClN8O4S2/c1-14-33-35-27(38(14)17-8-9-18-21(10-17)44-15(2)31-18)26-24(39)23(37-11-19(34-36-37)28-32-22(30)13-43-28)25-20(41-26)12-40-29(42-25)16-6-4-3-5-7-16/h3-11,13,20,23-26,29,39H,12H2,1-2H3/t20?,23?,24?,25-,26+,29?/m0/s1.
What are the key properties of (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 649.16 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 155573188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).