6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole

C32H26BrF2N7O4S — CID 155146012

IUPAC6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1
InChIInChI=1S/C32H26BrF2N7O4S/c1-16-37-31(42(39-16)18-8-11-21-24(12-18)47-15-36-21)30-29(43-2)27(28-23(45-30)14-44-32(46-28)17-6-4-3-5-7-17)41-13-22(38-40-41)19-9-10-20(33)26(35)25(19)34/h3-13,15,23,27-30,32H,14H2,1-2H3/t23-,27+,28+,29-,30-,32?/m1/s1
InChIKeyGWVKEWQSUNHRPX-UNFNPHQWSA-N
MW722.57 g/mol
LogP6.30
Rot. Bonds6

About 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole

6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole (PubChem CID 155146012) has the molecular formula C32H26BrF2N7O4S and a molecular weight of 722.57 g/mol. Its IUPAC name is 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole
PubChem CID155146012
Molecular FormulaC32H26BrF2N7O4S
Molecular Weight722.57 g/mol
Exact Mass721.09
IUPAC Name6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1
InChIInChI=1S/C32H26BrF2N7O4S/c1-16-37-31(42(39-16)18-8-11-21-24(12-18)47-15-36-21)30-29(43-2)27(28-23(45-30)14-44-32(46-28)17-6-4-3-5-7-17)41-13-22(38-40-41)19-9-10-20(33)26(35)25(19)34/h3-13,15,23,27-30,32H,14H2,1-2H3/t23-,27+,28+,29-,30-,32?/m1/s1
InChIKeyGWVKEWQSUNHRPX-UNFNPHQWSA-N
XLogP6.30
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 138516864
(2S,4aR,6R,7R,8R,8aR)-7-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 155194091
methyl (4aR,6R,7R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 142552200
2-[1-[(6R,7S,8aR)-6-(5-bromo-2-fluorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]triazol-4-yl]-4-methyl-1,3-thiazole
CID 155462763
(4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 157041238
1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]ethanol
CID 175849855
(8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175183334
[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 162695242
(2R,3R,4S,5R,6S)-6-[2-(1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516834
(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175500978
8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 175841014
2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine
CID 166951088

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole (CID 155146012) is 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole is CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1c1nc(C)nn1-c1ccc2ncsc2c1.
What is the InChIKey of 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole?
The InChIKey is GWVKEWQSUNHRPX-UNFNPHQWSA-N. The full InChI is InChI=1S/C32H26BrF2N7O4S/c1-16-37-31(42(39-16)18-8-11-21-24(12-18)47-15-36-21)30-29(43-2)27(28-23(45-30)14-44-32(46-28)17-6-4-3-5-7-17)41-13-22(38-40-41)19-9-10-20(33)26(35)25(19)34/h3-13,15,23,27-30,32H,14H2,1-2H3/t23-,27+,28+,29-,30-,32?/m1/s1.
What are the key properties of 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole?
6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole has a molecular weight of 722.57 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4aR,6S,7R,8R,8aR)-8-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 155146012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).