[(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate

C23H27ClN2O10S — CID 100935612

IUPAC[(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=S)N(c2ccccc2Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C23H27ClN2O10S/c1-11(27)32-10-18(33-12(2)28)20(34-13(3)29)21(35-14(4)30)19-22(36-15(5)31)26(23(37)25-19)17-9-7-6-8-16(17)24/h6-9,18-22H,10H2,1-5H3,(H,25,37)/t18-,19-,20-,21-,22-/m1/s1
InChIKeyISDLRIRCKLAKEH-ZGJYDULXSA-N
MW558.99 g/mol
LogP1.65
Rot. Bonds10

About [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate

[(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate (PubChem CID 100935612) has the molecular formula C23H27ClN2O10S and a molecular weight of 558.99 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate
PubChem CID100935612
Molecular FormulaC23H27ClN2O10S
Molecular Weight558.99 g/mol
Exact Mass558.11
IUPAC Name[(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=S)N(c2ccccc2Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C23H27ClN2O10S/c1-11(27)32-10-18(33-12(2)28)20(34-13(3)29)21(35-14(4)30)19-22(36-15(5)31)26(23(37)25-19)17-9-7-6-8-16(17)24/h6-9,18-22H,10H2,1-5H3,(H,25,37)/t18-,19-,20-,21-,22-/m1/s1
InChIKeyISDLRIRCKLAKEH-ZGJYDULXSA-N
XLogP1.65
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate
CID 100935619
[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate
CID 100935624
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate
CID 15690774
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate
CID 53381831
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
CID 11474267
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2R)-2-acetyloxy-2-(2-chlorophenyl)ethyl] acetate
CID 53355739
4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044730
(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044731

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate?
The IUPAC name of [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate (CID 100935612) is [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=S)N(c2ccccc2Cl)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate?
The InChIKey is ISDLRIRCKLAKEH-ZGJYDULXSA-N. The full InChI is InChI=1S/C23H27ClN2O10S/c1-11(27)32-10-18(33-12(2)28)20(34-13(3)29)21(35-14(4)30)19-22(36-15(5)31)26(23(37)25-19)17-9-7-6-8-16(17)24/h6-9,18-22H,10H2,1-5H3,(H,25,37)/t18-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate?
[(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate has a molecular weight of 558.99 g/mol, XLogP of 1.65, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-triacetyloxy-4-[(4R,5R)-5-acetyloxy-1-(2-chlorophenyl)-2-sulfanylideneimidazolidin-4-yl]butyl] acetate is sourced from PubChem (CID 100935612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).