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

C14H17N3O2S — CID 115545348

IUPACethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2csc(C)n2)c1N
InChIInChI=1S/C14H17N3O2S/c1-3-19-14(18)11-5-4-6-12(13(11)15)16-7-10-8-20-9(2)17-10/h4-6,8,16H,3,7,15H2,1-2H3
InChIKeyWFBNSASWGNZEJS-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.82
Rot. Bonds5

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

ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate (PubChem CID 115545348) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
PubChem CID115545348
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nameethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2csc(C)n2)c1N
InChIInChI=1S/C14H17N3O2S/c1-3-19-14(18)11-5-4-6-12(13(11)15)16-7-10-8-20-9(2)17-10/h4-6,8,16H,3,7,15H2,1-2H3
InChIKeyWFBNSASWGNZEJS-UHFFFAOYSA-N
XLogP2.82
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
2-amino-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 114139616
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
CID 106897550
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115545666
2-amino-N,N-dimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 107115943
2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 115542302
2-ethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28781106
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate (CID 115545348) is ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2csc(C)n2)c1N.
What is the InChIKey of ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate?
The InChIKey is WFBNSASWGNZEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-19-14(18)11-5-4-6-12(13(11)15)16-7-10-8-20-9(2)17-10/h4-6,8,16H,3,7,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate?
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate has a molecular weight of 291.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 115545348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).