[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate

C30H33N4O10S+ — CID 135771927

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate (PubChem CID 135771927) has the molecular formula C30H33N4O10S+ and a molecular weight of 641.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate
• PubChem CID: 135771927
• Molecular Formula: C30H33N4O10S+
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.19
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(/C=N/[n+]2c(-c3ccccc3)[nH]n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=S)cc1
• InChI: InChI=1S/C30H32N4O10S/c1-17(35)40-16-24-25(41-18(2)36)26(42-19(3)37)27(43-20(4)38)29(44-24)34-30(45)33(28(32-34)22-9-7-6-8-10-22)31-15-21-11-13-23(39-5)14-12-21/h6-15,24-27,29H,16H2,1-5H3/p+1/b31-15+/t24-,25-,26+,27-,29-/m1/s1
• InChIKey: AYKYNQBGMXGLHK-APGXIULASA-O
• XLogP: 2.65
• TPSA: 160.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate (CID 135771927) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate is COc1ccc(/C=N/[n+]2c(-c3ccccc3)[nH]n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=S)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate?

The InChIKey is AYKYNQBGMXGLHK-APGXIULASA-O. The full InChI is InChI=1S/C30H32N4O10S/c1-17(35)40-16-24-25(41-18(2)36)26(42-19(3)37)27(43-20(4)38)29(44-24)34-30(45)33(28(32-34)22-9-7-6-8-10-22)31-15-21-11-13-23(39-5)14-12-21/h6-15,24-27,29H,16H2,1-5H3/p+1/b31-15+/t24-,25-,26+,27-,29-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate has a molecular weight of 641.68 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 135771927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).