[(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate

C19H17N3O4S — CID 67966414

IUPAC[(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)O[C@H](C)c1nnc(-c2ccccn2)s1)c1ccccc1
InChIInChI=1S/C19H17N3O4S/c1-12(17-21-22-18(27-17)15-10-6-7-11-20-15)25-19(24)16(26-13(2)23)14-8-4-3-5-9-14/h3-12,16H,1-2H3/t12-,16+/m1/s1
InChIKeyXUIVXTDXRQLDEL-WBMJQRKESA-N
MW383.43 g/mol
LogP3.51
Rot. Bonds6

About [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate

[(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 67966414) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate
PubChem CID67966414
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name[(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)O[C@H](C)c1nnc(-c2ccccn2)s1)c1ccccc1
InChIInChI=1S/C19H17N3O4S/c1-12(17-21-22-18(27-17)15-10-6-7-11-20-15)25-19(24)16(26-13(2)23)14-8-4-3-5-9-14/h3-12,16H,1-2H3/t12-,16+/m1/s1
InChIKeyXUIVXTDXRQLDEL-WBMJQRKESA-N
XLogP3.51
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate (CID 67966414) is [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate is CC(=O)O[C@H](C(=O)O[C@H](C)c1nnc(-c2ccccn2)s1)c1ccccc1.
What is the InChIKey of [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is XUIVXTDXRQLDEL-WBMJQRKESA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-12(17-21-22-18(27-17)15-10-6-7-11-20-15)25-19(24)16(26-13(2)23)14-8-4-3-5-9-14/h3-12,16H,1-2H3/t12-,16+/m1/s1.
What are the key properties of [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate?
[(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 383.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)ethyl] (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 67966414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).