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

C30H32N4O11S — CID 135857216

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)nn([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)ccc1O
InChIInChI=1S/C30H32N4O11S/c1-16(35)41-15-24-25(42-17(2)36)26(43-18(3)37)27(44-19(4)38)29(45-24)34-30(46)33(28(32-34)21-9-7-6-8-10-21)31-14-20-11-12-22(39)23(13-20)40-5/h6-14,24-27,29,39H,15H2,1-5H3/b31-14+/t24-,25-,26+,27-,29-/m1/s1
InChIKeyBJDWGKPBKQUAPT-ZLWVMSRWSA-N
MW656.67 g/mol
LogP2.93
Rot. Bonds10

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 135857216) has the molecular formula C30H32N4O11S and a molecular weight of 656.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
PubChem CID135857216
Molecular FormulaC30H32N4O11S
Molecular Weight656.67 g/mol
Exact Mass656.18
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)nn([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)ccc1O
InChIInChI=1S/C30H32N4O11S/c1-16(35)41-15-24-25(42-17(2)36)26(43-18(3)37)27(44-19(4)38)29(45-24)34-30(46)33(28(32-34)21-9-7-6-8-10-21)31-14-20-11-12-22(39)23(13-20)40-5/h6-14,24-27,29,39H,15H2,1-5H3/b31-14+/t24-,25-,26+,27-,29-/m1/s1
InChIKeyBJDWGKPBKQUAPT-ZLWVMSRWSA-N
XLogP2.93
TPSA179.00 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[5-[(2-methoxyphenyl)methyl]-3-phenyl-6-sulfanylidene-1,2,4-triazin-1-yl]oxan-2-yl]methyl acetate
CID 94844012
[(3R,4R,6R)-3,4,5-triacetyloxy-6-[4-amino-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl]oxan-2-yl]methyl acetate
CID 11973690
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate
CID 102473011
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[(4-methoxyphenyl)methyl]-3-phenyl-6-sulfanylidene-1,2,4-triazin-1-yl]oxan-2-yl]methyl acetate
CID 14540128
[(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
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate
CID 141224179
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-benzylideneamino]oxan-2-yl]methyl acetate
CID 11351041
[3,4,6-triacetyloxy-5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 56690549
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405972
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(E)-(4-chlorophenyl)methylideneamino]-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl] acetate
CID 16663619
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (CID 135857216) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-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-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate is COc1cc(/C=N/n2c(-c3ccccc3)nn([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)ccc1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is BJDWGKPBKQUAPT-ZLWVMSRWSA-N. The full InChI is InChI=1S/C30H32N4O11S/c1-16(35)41-15-24-25(42-17(2)36)26(43-18(3)37)27(44-19(4)38)29(45-24)34-30(46)33(28(32-34)21-9-7-6-8-10-21)31-14-20-11-12-22(39)23(13-20)40-5/h6-14,24-27,29,39H,15H2,1-5H3/b31-14+/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-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 656.67 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 16 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-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 135857216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).