methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate

C13H15N3O2S — CID 103382532

IUPACmethyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCc1ccccc1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)10-11(14)16-19-12(10)15-8-7-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3,(H2,14,16)
InChIKeyKUUHBNHSKPVCFC-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.17
Rot. Bonds5

About methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate

methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103382532) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate
PubChem CID103382532
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Namemethyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCc1ccccc1
InChIInChI=1S/C13H15N3O2S/c1-18-13(17)10-11(14)16-19-12(10)15-8-7-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3,(H2,14,16)
InChIKeyKUUHBNHSKPVCFC-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

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Related Compounds

3-amino-N-cyclopropyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxamide
CID 103382534
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
3-methyl-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylic acid
CID 79402917
methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
CID 103383798
ethyl 3-amino-5-(2-phenoxyethylamino)-1,2-thiazole-4-carboxylate
CID 103379207
methyl 3-amino-5-[2-(3-methylphenoxy)ethylamino]-1,2-thiazole-4-carboxylate
CID 103379213
methyl 3-amino-5-[[3-oxo-3-(propylamino)propyl]amino]-1,2-thiazole-4-carboxylate
CID 103379325
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670
methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate
CID 103383128
methyl 3-amino-5-[[2-(dimethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103382816
3-amino-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carboxamide
CID 103379227

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate (CID 103382532) is methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCCc1ccccc1.
What is the InChIKey of methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is KUUHBNHSKPVCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-18-13(17)10-11(14)16-19-12(10)15-8-7-9-5-3-2-4-6-9/h2-6,15H,7-8H2,1H3,(H2,14,16).
What are the key properties of methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate 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 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103382532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).