ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate

C13H14FN3O2S — CID 103382737

IUPACethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCc1cccc(F)c1
InChIInChI=1S/C13H14FN3O2S/c1-2-19-13(18)10-11(15)17-20-12(10)16-7-8-4-3-5-9(14)6-8/h3-6,16H,2,7H2,1H3,(H2,15,17)
InChIKeyHYWMGPHWXOIBFW-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.65
Rot. Bonds5

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

ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103382737) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID103382737
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Nameethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCc1cccc(F)c1
InChIInChI=1S/C13H14FN3O2S/c1-2-19-13(18)10-11(15)17-20-12(10)16-7-8-4-3-5-9(14)6-8/h3-6,16H,2,7H2,1H3,(H2,15,17)
InChIKeyHYWMGPHWXOIBFW-UHFFFAOYSA-N
XLogP2.65
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(3-fluorophenyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79376448
ethyl 3-amino-5-(ethylamino)-1,2-thiazole-4-carboxylate
CID 14171364
3-amino-5-[(3-methylphenyl)methylamino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103383106
ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827408
3-amino-5-[(3-chlorophenyl)methylamino]-1,2-thiazole-4-carboxamide
CID 103380000
ethyl 3-amino-5-(2-phenoxyethylamino)-1,2-thiazole-4-carboxylate
CID 103379207
3-amino-5-[(3-chlorophenyl)methylamino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103380008
ethyl 3-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103383657
ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate
CID 106174655
4-ethylsulfonyl-5-N-[2-(3-fluorophenyl)ethyl]-1,2-thiazole-3,5-diamine
CID 103364034
methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate
CID 103382532
ethyl 2-[2-[(3-fluorophenyl)methylamino]-1,3-thiazol-4-yl]acetate
CID 80575641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate (CID 103382737) is ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCc1cccc(F)c1.
What is the InChIKey of ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is HYWMGPHWXOIBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-2-19-13(18)10-11(15)17-20-12(10)16-7-8-4-3-5-9(14)6-8/h3-6,16H,2,7H2,1H3,(H2,15,17).
What are the key properties of ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[(3-fluorophenyl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103382737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).