methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate

C13H13ClN2O2S — CID 115423903

IUPACmethyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-8(9-3-5-10(14)6-4-9)15-13-16-11(7-19-13)12(17)18-2/h3-8H,1-2H3,(H,15,16)
InChIKeyMTYVGJMXOXFXEQ-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate

methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 115423903) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID115423903
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Namemethyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-8(9-3-5-10(14)6-4-9)15-13-16-11(7-19-13)12(17)18-2/h3-8H,1-2H3,(H,15,16)
InChIKeyMTYVGJMXOXFXEQ-UHFFFAOYSA-N
XLogP3.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 113306846
methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
CID 113306613
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
ethyl 2-[1-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 78943001
methyl 2-(4-chloro-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 114256663
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 113307015
ethyl 2-[1-(2-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 80568153
methyl 2-(1-thiophen-2-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113307165
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55394641
2-[(4-chlorobenzoyl)amino]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 16915079
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
N-[1-(4-chlorophenyl)ethyl]-2-methoxyacetamide
CID 18374039

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate (CID 115423903) is methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(C)c2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is MTYVGJMXOXFXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8(9-3-5-10(14)6-4-9)15-13-16-11(7-19-13)12(17)18-2/h3-8H,1-2H3,(H,15,16).
What are the key properties of methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate?
methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115423903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).