methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate

C14H17N3O3S — CID 103379213

IUPACmethyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCOc1cccc(C)c1
InChIInChI=1S/C14H17N3O3S/c1-9-4-3-5-10(8-9)20-7-6-16-13-11(14(18)19-2)12(15)17-21-13/h3-5,8,16H,6-7H2,1-2H3,(H2,15,17)
InChIKeyXUQYDGMKQZNHKO-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.31
Rot. Bonds6

About methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate

methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103379213) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate
PubChem CID103379213
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namemethyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCOc1cccc(C)c1
InChIInChI=1S/C14H17N3O3S/c1-9-4-3-5-10(8-9)20-7-6-16-13-11(14(18)19-2)12(15)17-21-13/h3-5,8,16H,6-7H2,1-2H3,(H2,15,17)
InChIKeyXUQYDGMKQZNHKO-UHFFFAOYSA-N
XLogP2.31
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(3-methylphenoxy)ethyl]-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103360203
3-amino-N-methyl-5-(2-phenoxyethylamino)-1,2-thiazole-4-carboxamide
CID 103379210
methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
3-amino-5-[(3-methylphenyl)methylamino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103383106
2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,5-diamine
CID 55012620
6-chloro-4-N-[2-(3-methylphenoxy)ethyl]pyrimidine-4,5-diamine
CID 55134533
2-methyl-4-N-[2-(3-methylphenoxy)ethyl]benzene-1,4-diamine
CID 55012527
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate (CID 103379213) is methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCCOc1cccc(C)c1.
What is the InChIKey of methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is XUQYDGMKQZNHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-4-3-5-10(8-9)20-7-6-16-13-11(14(18)19-2)12(15)17-21-13/h3-5,8,16H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103379213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).