[(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate

C25H29FN2O11S — CID 100935619

IUPAC[(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)N(c2ccccc2F)C(=S)N1C(C)=O
InChIInChI=1S/C25H29FN2O11S/c1-12(29)27-21(24(39-17(6)34)28(25(27)40)19-10-8-7-9-18(19)26)23(38-16(5)33)22(37-15(4)32)20(36-14(3)31)11-35-13(2)30/h7-10,20-24H,11H2,1-6H3/t20-,21-,22-,23-,24-/m1/s1
InChIKeyPTVCVJRWTXYWMI-MRKXFKPJSA-N
MW584.58 g/mol
LogP1.40
Rot. Bonds10

About [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate

[(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate (PubChem CID 100935619) has the molecular formula C25H29FN2O11S and a molecular weight of 584.58 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate
PubChem CID100935619
Molecular FormulaC25H29FN2O11S
Molecular Weight584.58 g/mol
Exact Mass584.15
IUPAC Name[(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)N(c2ccccc2F)C(=S)N1C(C)=O
InChIInChI=1S/C25H29FN2O11S/c1-12(29)27-21(24(39-17(6)34)28(25(27)40)19-10-8-7-9-18(19)26)23(38-16(5)33)22(37-15(4)32)20(36-14(3)31)11-35-13(2)30/h7-10,20-24H,11H2,1-6H3/t20-,21-,22-,23-,24-/m1/s1
InChIKeyPTVCVJRWTXYWMI-MRKXFKPJSA-N
XLogP1.40
TPSA155.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R)-2-[(1R,5S,7S,8R)-2-acetyl-8-acetyloxy-4-phenyl-3-sulfanylidene-6-oxa-2,4-diazabicyclo[3.2.1]octan-7-yl]-2-acetyloxyethyl] acetate
CID 25085912
[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate
CID 100935624
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate
CID 15690774
[(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
CID 71733404
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
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate?
The IUPAC name of [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate (CID 100935619) is [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)N(c2ccccc2F)C(=S)N1C(C)=O.
What is the InChIKey of [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate?
The InChIKey is PTVCVJRWTXYWMI-MRKXFKPJSA-N. The full InChI is InChI=1S/C25H29FN2O11S/c1-12(29)27-21(24(39-17(6)34)28(25(27)40)19-10-8-7-9-18(19)26)23(38-16(5)33)22(37-15(4)32)20(36-14(3)31)11-35-13(2)30/h7-10,20-24H,11H2,1-6H3/t20-,21-,22-,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate?
[(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate has a molecular weight of 584.58 g/mol, XLogP of 1.40, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate is sourced from PubChem (CID 100935619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).