methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate

C12H13ClN2O2S2 — CID 80575155

IUPACmethyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(C)c2ccc(Cl)s2)n1
InChIInChI=1S/C12H13ClN2O2S2/c1-7(9-3-4-10(13)19-9)14-12-15-8(6-18-12)5-11(16)17-2/h3-4,6-7H,5H2,1-2H3,(H,14,15)
InChIKeyKUJMEZNKOHKEDE-UHFFFAOYSA-N
MW316.84 g/mol
LogP3.75
Rot. Bonds5

About methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 80575155) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate
PubChem CID80575155
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Namemethyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(C)c2ccc(Cl)s2)n1
InChIInChI=1S/C12H13ClN2O2S2/c1-7(9-3-4-10(13)19-9)14-12-15-8(6-18-12)5-11(16)17-2/h3-4,6-7H,5H2,1-2H3,(H,14,15)
InChIKeyKUJMEZNKOHKEDE-UHFFFAOYSA-N
XLogP3.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(1-cyclopropylethylamino)-1,3-thiazol-4-yl]acetate
CID 80574502
methyl 2-[2-(2-methylpentan-3-ylamino)-1,3-thiazol-4-yl]acetate
CID 80575087
methyl 2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 80576562
ethyl 2-[2-[1-(2-chlorophenyl)ethylamino]-1,3-thiazol-4-yl]acetate
CID 80574170
methyl 2-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 106347390
methyl 2-[2-(4-propan-2-ylanilino)-1,3-thiazol-4-yl]acetate
CID 112724647
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]acetate
CID 43438917
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423794
methyl 2-[2-[1-(4-fluorophenyl)propan-2-ylamino]-1,3-thiazol-4-yl]acetate
CID 80574724
methyl 2-[2-[(4-propan-2-ylphenyl)methylamino]-1,3-thiazol-4-yl]acetate
CID 80574203
methyl 2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazol-4-yl]acetate
CID 80574678
methyl 2-[2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 80575239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate (CID 80575155) is methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(C)c2ccc(Cl)s2)n1.
What is the InChIKey of methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KUJMEZNKOHKEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-7(9-3-4-10(13)19-9)14-12-15-8(6-18-12)5-11(16)17-2/h3-4,6-7H,5H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 316.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80575155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).