[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

C29H31ClN2O10S — CID 18884447

IUPAC[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2nc3ccccc3n2CCOc2ccc(Cl)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H31ClN2O10S/c1-16(33)38-15-24-25(39-17(2)34)26(40-18(3)35)27(41-19(4)36)28(42-24)43-29-31-22-7-5-6-8-23(22)32(29)13-14-37-21-11-9-20(30)10-12-21/h5-12,24-28H,13-15H2,1-4H3
InChIKeyJJUQPKAOMJRXHL-UHFFFAOYSA-N
MW635.09 g/mol
LogP3.94
Rot. Bonds11

About [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 18884447) has the molecular formula C29H31ClN2O10S and a molecular weight of 635.09 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID18884447
Molecular FormulaC29H31ClN2O10S
Molecular Weight635.09 g/mol
Exact Mass634.14
IUPAC Name[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2nc3ccccc3n2CCOc2ccc(Cl)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H31ClN2O10S/c1-16(33)38-15-24-25(39-17(2)34)26(40-18(3)35)27(41-19(4)36)28(42-24)43-29-31-22-7-5-6-8-23(22)32(29)13-14-37-21-11-9-20(30)10-12-21/h5-12,24-28H,13-15H2,1-4H3
InChIKeyJJUQPKAOMJRXHL-UHFFFAOYSA-N
XLogP3.94
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-triacetyloxy-6-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884439
[3,4,5-triacetyloxy-6-[1-[(4-propan-2-yloxyphenyl)methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884427
[5-acetamido-3,4-diacetyloxy-6-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 22696440
[3,4,5-triacetyloxy-6-[1-[[2-(3-methylbutoxy)phenyl]methyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 18884423
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-amino-3-(1,3-benzothiazol-2-yl)-5-(4-chlorobenzoyl)thiophen-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 166593667
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 11840093
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-sulfanylidene-3,1-benzothiazin-2-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 10792572
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-morpholin-4-ylquinoxalin-2-yl)sulfanyloxan-2-yl]methyl acetate
CID 51350219
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate (CID 18884447) is [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2nc3ccccc3n2CCOc2ccc(Cl)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is JJUQPKAOMJRXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O10S/c1-16(33)38-15-24-25(39-17(2)34)26(40-18(3)35)27(41-19(4)36)28(42-24)43-29-31-22-7-5-6-8-23(22)32(29)13-14-37-21-11-9-20(30)10-12-21/h5-12,24-28H,13-15H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 635.09 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 18884447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).