ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate

C13H18N2O7S — CID 144558620

IUPACethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cnc(N[C@@H]2C[C@@H](O)C(O)C(CO)O2)s1
InChIInChI=1S/C13H18N2O7S/c1-2-21-12(20)11(19)8-4-14-13(23-8)15-9-3-6(17)10(18)7(5-16)22-9/h4,6-7,9-10,16-18H,2-3,5H2,1H3,(H,14,15)/t6-,7?,9+,10?/m1/s1
InChIKeyJQHZCIFDSJFUDR-SDFOGQBQSA-N
MW346.36 g/mol
LogP-0.87
Rot. Bonds6

About ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate

ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate (PubChem CID 144558620) has the molecular formula C13H18N2O7S and a molecular weight of 346.36 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate
PubChem CID144558620
Molecular FormulaC13H18N2O7S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Nameethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cnc(N[C@@H]2C[C@@H](O)C(O)C(CO)O2)s1
InChIInChI=1S/C13H18N2O7S/c1-2-21-12(20)11(19)8-4-14-13(23-8)15-9-3-6(17)10(18)7(5-16)22-9/h4,6-7,9-10,16-18H,2-3,5H2,1H3,(H,14,15)/t6-,7?,9+,10?/m1/s1
InChIKeyJQHZCIFDSJFUDR-SDFOGQBQSA-N
XLogP-0.87
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate (CID 144558620) is ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cnc(N[C@@H]2C[C@@H](O)C(O)C(CO)O2)s1.
What is the InChIKey of ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate?
The InChIKey is JQHZCIFDSJFUDR-SDFOGQBQSA-N. The full InChI is InChI=1S/C13H18N2O7S/c1-2-21-12(20)11(19)8-4-14-13(23-8)15-9-3-6(17)10(18)7(5-16)22-9/h4,6-7,9-10,16-18H,2-3,5H2,1H3,(H,14,15)/t6-,7?,9+,10?/m1/s1.
What are the key properties of ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate?
ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate has a molecular weight of 346.36 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate is sourced from PubChem (CID 144558620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).