[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate

C21H23BrN2O8S — CID 100935624

IUPAC[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cn(-c2ccccc2Br)c(=S)[nH]1
InChIInChI=1S/C21H23BrN2O8S/c1-11(25)29-10-18(30-12(2)26)20(32-14(4)28)19(31-13(3)27)16-9-24(21(33)23-16)17-8-6-5-7-15(17)22/h5-9,18-20H,10H2,1-4H3,(H,23,33)/t18-,19-,20-/m1/s1
InChIKeyFPEXWTGTWWCTOX-VAMGGRTRSA-N
MW543.39 g/mol
LogP3.33
Rot. Bonds9

About [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate

[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate (PubChem CID 100935624) has the molecular formula C21H23BrN2O8S and a molecular weight of 543.39 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate
PubChem CID100935624
Molecular FormulaC21H23BrN2O8S
Molecular Weight543.39 g/mol
Exact Mass542.04
IUPAC Name[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cn(-c2ccccc2Br)c(=S)[nH]1
InChIInChI=1S/C21H23BrN2O8S/c1-11(25)29-10-18(30-12(2)26)20(32-14(4)28)19(31-13(3)27)16-9-24(21(33)23-16)17-8-6-5-7-15(17)22/h5-9,18-20H,10H2,1-4H3,(H,23,33)/t18-,19-,20-/m1/s1
InChIKeyFPEXWTGTWWCTOX-VAMGGRTRSA-N
XLogP3.33
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate
CID 100935612
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
CID 135542714
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(1H-1,2,4-triazol-5-yl)pentyl] acetate
CID 11407737
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
CID 27059695
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate
CID 102383058
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
CID 16750841

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate (CID 100935624) is [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1cn(-c2ccccc2Br)c(=S)[nH]1.
What is the InChIKey of [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate?
The InChIKey is FPEXWTGTWWCTOX-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H23BrN2O8S/c1-11(25)29-10-18(30-12(2)26)20(32-14(4)28)19(31-13(3)27)16-9-24(21(33)23-16)17-8-6-5-7-15(17)22/h5-9,18-20H,10H2,1-4H3,(H,23,33)/t18-,19-,20-/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate?
[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate has a molecular weight of 543.39 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate is sourced from PubChem (CID 100935624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).