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

C13H15N3O2S — CID 82796444

IUPACmethyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCCc2nccs2)c1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)9-2-3-10(14)11(8-9)15-5-4-12-16-6-7-19-12/h2-3,6-8,15H,4-5,14H2,1H3
InChIKeyDPMZVJCKXQMPRK-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.17
Rot. Bonds5

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

methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate (PubChem CID 82796444) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
PubChem CID82796444
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCCc2nccs2)c1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)9-2-3-10(14)11(8-9)15-5-4-12-16-6-7-19-12/h2-3,6-8,15H,4-5,14H2,1H3
InChIKeyDPMZVJCKXQMPRK-UHFFFAOYSA-N
XLogP2.17
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 83001770
4-amino-N,N-dimethyl-3-(1,3-thiazol-2-ylmethylamino)benzamide
CID 63361104
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
CID 82785034
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750805
ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 82775115
ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
CID 106407389
methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 114180877
methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
CID 82778099

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate (CID 82796444) is methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate is COC(=O)c1ccc(N)c(NCCc2nccs2)c1.
What is the InChIKey of methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate?
The InChIKey is DPMZVJCKXQMPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-18-13(17)9-2-3-10(14)11(8-9)15-5-4-12-16-6-7-19-12/h2-3,6-8,15H,4-5,14H2,1H3.
What are the key properties of methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate?
methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate has a molecular weight of 277.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate is sourced from PubChem (CID 82796444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).