methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate

C12H14N2O2S2 — CID 104588985

IUPACmethyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCc2cncs2)s1
InChIInChI=1S/C12H14N2O2S2/c1-16-12(15)4-9-2-3-10(18-9)5-13-6-11-7-14-8-17-11/h2-3,7-8,13H,4-6H2,1H3
InChIKeyAADBTDQURPMWGV-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.21
Rot. Bonds6

About methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate (PubChem CID 104588985) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
PubChem CID104588985
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Namemethyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCc2cncs2)s1
InChIInChI=1S/C12H14N2O2S2/c1-16-12(15)4-9-2-3-10(18-9)5-13-6-11-7-14-8-17-11/h2-3,7-8,13H,4-6H2,1H3
InChIKeyAADBTDQURPMWGV-UHFFFAOYSA-N
XLogP2.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-Ethyl-1,3-thiazol-5-yl)methylamino]-2-thiophen-2-ylacetic acid;2,2,2-trifluoroacetic acid
CID 167907880
Methyl 2-[2-(2-methyl-1,3-thiazol-5-yl)thiophen-3-yl]acetate
CID 141839992
Methyl 3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43787012
3-[1-(4-Methyl-1,3-thiazol-5-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43787535
3-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 54868485
Methyl 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 54868641
3-[(2-Ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 54883430
Methyl 3-(1,3-thiazol-2-ylmethylamino)-3-thiophen-2-ylpropanoate
CID 55250076
Methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 60983147
5-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophene-2-carboxylic acid
CID 61507509
Methyl 3-(1,3-thiazol-5-ylmethylamino)-3-thiophen-2-ylpropanoate
CID 62759443
3-(1,3-Thiazol-5-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62760736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate (CID 104588985) is methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCc2cncs2)s1.
What is the InChIKey of methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is AADBTDQURPMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-16-12(15)4-9-2-3-10(18-9)5-13-6-11-7-14-8-17-11/h2-3,7-8,13H,4-6H2,1H3.
What are the key properties of methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 282.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 104588985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).