ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate

C14H17N3O2S — CID 115934647

IUPACethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)Cc1cscn1
InChIInChI=1S/C14H17N3O2S/c1-3-19-14(18)11-5-4-6-12(15)13(11)17(2)7-10-8-20-9-16-10/h4-6,8-9H,3,7,15H2,1-2H3
InChIKeyGYMUKEVJIUXNPS-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.54
Rot. Bonds5

About ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate

ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate (PubChem CID 115934647) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate
PubChem CID115934647
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nameethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)Cc1cscn1
InChIInChI=1S/C14H17N3O2S/c1-3-19-14(18)11-5-4-6-12(15)13(11)17(2)7-10-8-20-9-16-10/h4-6,8-9H,3,7,15H2,1-2H3
InChIKeyGYMUKEVJIUXNPS-UHFFFAOYSA-N
XLogP2.54
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide
CID 112578626
ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
CID 113476165
ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 115935077
ethyl 2-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylate
CID 63831190
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
ethyl 2-[methyl(1,3-thiazol-4-ylmethyl)amino]butanoate
CID 64662480
ethyl 2-[(2-aminophenyl)methyl-methylamino]pyridine-3-carboxylate
CID 60868679
ethyl 5-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 118757053
2-hydroxy-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 54990504
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate (CID 115934647) is ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate is CCOC(=O)c1cccc(N)c1N(C)Cc1cscn1.
What is the InChIKey of ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate?
The InChIKey is GYMUKEVJIUXNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-19-14(18)11-5-4-6-12(15)13(11)17(2)7-10-8-20-9-16-10/h4-6,8-9H,3,7,15H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate?
ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate has a molecular weight of 291.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 115934647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).