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

C13H14BrN3O2S — CID 103379092

IUPACmethyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2S/c1-7(8-3-5-9(14)6-4-8)16-12-10(13(18)19-2)11(15)17-20-12/h3-7,16H,1-2H3,(H2,15,17)
InChIKeyBXVFJONSKPVCMG-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.45
Rot. Bonds4

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

methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103379092) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate
PubChem CID103379092
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Namemethyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NC(C)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O2S/c1-7(8-3-5-9(14)6-4-8)16-12-10(13(18)19-2)11(15)17-20-12/h3-7,16H,1-2H3,(H2,15,17)
InChIKeyBXVFJONSKPVCMG-UHFFFAOYSA-N
XLogP3.45
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate
CID 103383916
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670
3-amino-5-[1-(2-methylphenyl)ethylamino]-1,2-thiazole-4-carboxamide
CID 103379096
methyl 2-[1-(4-bromophenyl)ethylamino]pyridine-3-carboxylate
CID 60722191
methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
CID 172883005
3-amino-N-cyclopropyl-5-(1-pyridin-3-ylethylamino)-1,2-thiazole-4-carboxamide
CID 103382902
methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103383598
methyl 2-[1-(4-bromophenyl)ethylamino]-5-chlorobenzoate
CID 43678801
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate (CID 103379092) is methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NC(C)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is BXVFJONSKPVCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-7(8-3-5-9(14)6-4-8)16-12-10(13(18)19-2)11(15)17-20-12/h3-7,16H,1-2H3,(H2,15,17).
What are the key properties of methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 356.25 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[1-(4-bromophenyl)ethylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103379092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).