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

C13H13FN2O2S — CID 134858370

IUPACethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1-c1ccc(N)c(F)c1
InChIInChI=1S/C13H13FN2O2S/c1-3-18-13(17)11-12(19-7(2)16-11)8-4-5-10(15)9(14)6-8/h4-6H,3,15H2,1-2H3
InChIKeyASRLXUNQIOMBDW-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.02
Rot. Bonds3

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

ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 134858370) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID134858370
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Nameethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1-c1ccc(N)c(F)c1
InChIInChI=1S/C13H13FN2O2S/c1-3-18-13(17)11-12(19-7(2)16-11)8-4-5-10(15)9(14)6-8/h4-6H,3,15H2,1-2H3
InChIKeyASRLXUNQIOMBDW-UHFFFAOYSA-N
XLogP3.02
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 59226310
Methyl 5-ethyl-2-phenyl-1,3-thiazole-4-carboxylate
CID 2741273
5-(2-Fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 52124567
Ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 25214355
Ethyl 5-(4-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate
CID 155519398
Ethyl 5-(3-cyanophenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylate
CID 155542554
Ethyl 5-ethenyl-2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 168292332
2-(Methoxymethyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 64717491
Methyl 5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 176435904
Ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
Ethyl 2-amino-5-phenyl-1,3-thiazole-4-carboxylate
CID 12603728
Methyl 2-amino-5-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 2782963

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate (CID 134858370) is ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C)sc1-c1ccc(N)c(F)c1.
What is the InChIKey of ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ASRLXUNQIOMBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-3-18-13(17)11-12(19-7(2)16-11)8-4-5-10(15)9(14)6-8/h4-6H,3,15H2,1-2H3.
What are the key properties of ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate?
ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-amino-3-fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 134858370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).