[(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate

C22H25N3O9S — CID 10973230

IUPAC[(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nnc(N(C(C)=O)c2ccccc2)s1
InChIInChI=1S/C22H25N3O9S/c1-12(26)25(17-9-7-6-8-10-17)22-24-23-21(35-22)20(34-16(5)30)19(33-15(4)29)18(32-14(3)28)11-31-13(2)27/h6-10,18-20H,11H2,1-5H3/t18-,19-,20+/m1/s1
InChIKeyZDQUQIMTXIQPMF-AQNXPRMDSA-N
MW507.52 g/mol
LogP2.25
Rot. Bonds10

About [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate

[(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate (PubChem CID 10973230) has the molecular formula C22H25N3O9S and a molecular weight of 507.52 g/mol. Its IUPAC name is [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
PubChem CID10973230
Molecular FormulaC22H25N3O9S
Molecular Weight507.52 g/mol
Exact Mass507.13
IUPAC Name[(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)c1nnc(N(C(C)=O)c2ccccc2)s1
InChIInChI=1S/C22H25N3O9S/c1-12(26)25(17-9-7-6-8-10-17)22-24-23-21(35-22)20(34-16(5)30)19(33-15(4)29)18(32-14(3)28)11-31-13(2)27/h6-10,18-20H,11H2,1-5H3/t18-,19-,20+/m1/s1
InChIKeyZDQUQIMTXIQPMF-AQNXPRMDSA-N
XLogP2.25
TPSA151.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate
CID 11799323
[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate
CID 10696464
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3S,4S)-2,3,4-triacetyloxy-4-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)butyl] acetate
CID 10602969
(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
CID 134835456
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate
CID 102383058
4,5,6-triacetyloxy-3-[5-(1,2,3,4-tetraacetyloxybutyl)pyrazin-2-yl]hexanoic acid
CID 91445924
[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate
CID 600107

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The IUPAC name of [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate (CID 10973230) is [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate.
What is the SMILES notation for [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The canonical SMILES for [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-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)c1nnc(N(C(C)=O)c2ccccc2)s1.
What is the InChIKey of [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The InChIKey is ZDQUQIMTXIQPMF-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H25N3O9S/c1-12(26)25(17-9-7-6-8-10-17)22-24-23-21(35-22)20(34-16(5)30)19(33-15(4)29)18(32-14(3)28)11-31-13(2)27/h6-10,18-20H,11H2,1-5H3/t18-,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate?
[(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate has a molecular weight of 507.52 g/mol, XLogP of 2.25, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate is sourced from PubChem (CID 10973230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).