ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate

C12H20N2O2S2 — CID 114248792

IUPACethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NCCCSCC)n1
InChIInChI=1S/C12H20N2O2S2/c1-3-16-11(15)8-10-9-18-12(14-10)13-6-5-7-17-4-2/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyCACYPUVDLJQTNX-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.80
Rot. Bonds9

About ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 114248792) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate
PubChem CID114248792
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Nameethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NCCCSCC)n1
InChIInChI=1S/C12H20N2O2S2/c1-3-16-11(15)8-10-9-18-12(14-10)13-6-5-7-17-4-2/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyCACYPUVDLJQTNX-UHFFFAOYSA-N
XLogP2.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate (CID 114248792) is ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NCCCSCC)n1.
What is the InChIKey of ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is CACYPUVDLJQTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-3-16-11(15)8-10-9-18-12(14-10)13-6-5-7-17-4-2/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 288.44 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-ethylsulfanylpropylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 114248792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).