ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate

C14H22N2O2S2 — CID 103488228

IUPACethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(NCC2(C)CCCS2)n1
InChIInChI=1S/C14H22N2O2S2/c1-3-18-12(17)6-5-11-9-19-13(16-11)15-10-14(2)7-4-8-20-14/h9H,3-8,10H2,1-2H3,(H,15,16)
InChIKeyQTCRDKUJJZMSSY-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.34
Rot. Bonds7

About ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate (PubChem CID 103488228) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate
PubChem CID103488228
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Nameethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(NCC2(C)CCCS2)n1
InChIInChI=1S/C14H22N2O2S2/c1-3-18-12(17)6-5-11-9-19-13(16-11)15-10-14(2)7-4-8-20-14/h9H,3-8,10H2,1-2H3,(H,15,16)
InChIKeyQTCRDKUJJZMSSY-UHFFFAOYSA-N
XLogP3.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
ethyl 3-[2-[(2-methylcyclopropyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103488583
ethyl 3-[2-(2,2-dicyclopropylethylamino)-1,3-thiazol-4-yl]propanoate
CID 103487938
ethyl 3-[2-[(2-methylcyclohexyl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103486514
ethyl 3-[2-(cyclooctylamino)-1,3-thiazol-4-yl]propanoate
CID 103485947
ethyl 3-[2-[(3-methylcyclobutyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103488590
ethyl 3-[2-[2-(diethylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 103485900
3-[2-[(1-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487564
ethyl 3-[2-[(2-methylpyrimidin-4-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 103486583
ethyl 3-[2-[(2-methylcyclohexyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485990
ethyl 3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 103488217
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate (CID 103488228) is ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(NCC2(C)CCCS2)n1.
What is the InChIKey of ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate?
The InChIKey is QTCRDKUJJZMSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-3-18-12(17)6-5-11-9-19-13(16-11)15-10-14(2)7-4-8-20-14/h9H,3-8,10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate has a molecular weight of 314.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2-methylthiolan-2-yl)methylamino]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103488228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).