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

C13H14FN3O2S — CID 103379080

IUPACmethyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NC(C)c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O2S/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)
InChIKeyNWQSPFGJGHMATA-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.82
Rot. Bonds4

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

methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103379080) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate
PubChem CID103379080
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Namemethyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NC(C)c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O2S/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)
InChIKeyNWQSPFGJGHMATA-UHFFFAOYSA-N
XLogP2.82
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate (CID 103379080) is methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NC(C)c1ccc(F)cc1.
What is the InChIKey of methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is NWQSPFGJGHMATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/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-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[1-(4-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.82, 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-fluorophenyl)ethylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103379080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).