ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate

C14H22N2O2S2 — CID 107298660

IUPACethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(NCC2CCSC2)n1
InChIInChI=1S/C14H22N2O2S2/c1-4-18-12(17)14(2,3)11-9-20-13(16-11)15-7-10-5-6-19-8-10/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyNQLCNUNNOIAARQ-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.15
Rot. Bonds6

About ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate

ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107298660) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate
PubChem CID107298660
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Nameethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)C(C)(C)c1csc(NCC2CCSC2)n1
InChIInChI=1S/C14H22N2O2S2/c1-4-18-12(17)14(2,3)11-9-20-13(16-11)15-7-10-5-6-19-8-10/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyNQLCNUNNOIAARQ-UHFFFAOYSA-N
XLogP3.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate (CID 107298660) is ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate is CCOC(=O)C(C)(C)c1csc(NCC2CCSC2)n1.
What is the InChIKey of ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is NQLCNUNNOIAARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-4-18-12(17)14(2,3)11-9-20-13(16-11)15-7-10-5-6-19-8-10/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate?
ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 314.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107298660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).