[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate

C18H24N2O10S2 — CID 10696464

IUPAC[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate
SMILESCSc1nnc([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)s1
InChIInChI=1S/C18H24N2O10S2/c1-8(21)26-7-13(27-9(2)22)14(28-10(3)23)15(29-11(4)24)16(30-12(5)25)17-19-20-18(31-6)32-17/h13-16H,7H2,1-6H3/t13-,14-,15+,16+/m1/s1
InChIKeyYIOSWLNLSOOAEO-WCVJEAGWSA-N
MW492.53 g/mol
LogP1.22
Rot. Bonds11

About [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate

[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate (PubChem CID 10696464) has the molecular formula C18H24N2O10S2 and a molecular weight of 492.53 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate
PubChem CID10696464
Molecular FormulaC18H24N2O10S2
Molecular Weight492.53 g/mol
Exact Mass492.09
IUPAC Name[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate
SMILESCSc1nnc([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)s1
InChIInChI=1S/C18H24N2O10S2/c1-8(21)26-7-13(27-9(2)22)14(28-10(3)23)15(29-11(4)24)16(30-12(5)25)17-19-20-18(31-6)32-17/h13-16H,7H2,1-6H3/t13-,14-,15+,16+/m1/s1
InChIKeyYIOSWLNLSOOAEO-WCVJEAGWSA-N
XLogP1.22
TPSA157.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate (CID 10696464) is [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate is CSc1nnc([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)s1.
What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate?
The InChIKey is YIOSWLNLSOOAEO-WCVJEAGWSA-N. The full InChI is InChI=1S/C18H24N2O10S2/c1-8(21)26-7-13(27-9(2)22)14(28-10(3)23)15(29-11(4)24)16(30-12(5)25)17-19-20-18(31-6)32-17/h13-16H,7H2,1-6H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate?
[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate has a molecular weight of 492.53 g/mol, XLogP of 1.22, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentyl] acetate is sourced from PubChem (CID 10696464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).