methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate

C12H13N3O2S — CID 112577790

IUPACmethyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1ncc(C)s1
InChIInChI=1S/C12H13N3O2S/c1-7-6-14-12(18-7)15-10-8(11(16)17-2)4-3-5-9(10)13/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyJSNGODMZVHAMBB-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.56
Rot. Bonds3

About methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate

methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate (PubChem CID 112577790) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate
PubChem CID112577790
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1Nc1ncc(C)s1
InChIInChI=1S/C12H13N3O2S/c1-7-6-14-12(18-7)15-10-8(11(16)17-2)4-3-5-9(10)13/h3-6H,13H2,1-2H3,(H,14,15)
InChIKeyJSNGODMZVHAMBB-UHFFFAOYSA-N
XLogP2.56
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.56
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

methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
ethyl 3-amino-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]benzoate
CID 115934370
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
methyl 3-amino-2-(3-bromo-2-methylanilino)benzoate
CID 107637742
methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 115934400
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(4-methylsulfanylanilino)benzoate
CID 115933878
methyl 3-amino-2-(3-bromo-4-methylanilino)benzoate
CID 115935014
methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
CID 115934435
ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate
CID 115934414
methyl 3-amino-2-(2-bromo-5-chloro-4-methylanilino)benzoate
CID 104725061

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate (CID 112577790) is methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate is COC(=O)c1cccc(N)c1Nc1ncc(C)s1.
What is the InChIKey of methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate?
The InChIKey is JSNGODMZVHAMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-6-14-12(18-7)15-10-8(11(16)17-2)4-3-5-9(10)13/h3-6H,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate?
methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate has a molecular weight of 263.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzoate is sourced from PubChem (CID 112577790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).