methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate

C14H16N2O3S — CID 115935655

IUPACmethyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate
SMILESCOC(=O)c1cccc(N)c1OCCc1scnc1C
InChIInChI=1S/C14H16N2O3S/c1-9-12(20-8-16-9)6-7-19-13-10(14(17)18-2)4-3-5-11(13)15/h3-5,8H,6-7,15H2,1-2H3
InChIKeyLKMSZZCMHIKVQZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.44
Rot. Bonds5

About methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate

methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate (PubChem CID 115935655) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate
PubChem CID115935655
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate
SMILESCOC(=O)c1cccc(N)c1OCCc1scnc1C
InChIInChI=1S/C14H16N2O3S/c1-9-12(20-8-16-9)6-7-19-13-10(14(17)18-2)4-3-5-11(13)15/h3-5,8H,6-7,15H2,1-2H3
InChIKeyLKMSZZCMHIKVQZ-UHFFFAOYSA-N
XLogP2.44
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.44
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

methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
N'-hydroxy-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarboximidamide
CID 107109654
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
2-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethoxy]benzoic acid
CID 43532271
1-[4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanone
CID 63651606
4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoic acid
CID 55035243
5-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1H-pyrimidin-6-one
CID 103240600
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 104717167
[1-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]isoquinolin-4-yl]methanamine
CID 106777282
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-methylpyridine-3-carboxylate
CID 75376218
methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate
CID 81091489

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate (CID 115935655) is methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate is COC(=O)c1cccc(N)c1OCCc1scnc1C.
What is the InChIKey of methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate?
The InChIKey is LKMSZZCMHIKVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-12(20-8-16-9)6-7-19-13-10(14(17)18-2)4-3-5-11(13)15/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate?
methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate has a molecular weight of 292.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate is sourced from PubChem (CID 115935655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).