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

C13H13FN2O2S — CID 113306846

IUPACmethyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(C)c2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN2O2S/c1-8(9-3-5-10(14)6-4-9)15-13-16-11(7-19-13)12(17)18-2/h3-8H,1-2H3,(H,15,16)
InChIKeyDVFAFLLSWDOIHH-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.24
Rot. Bonds4

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

methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate (PubChem CID 113306846) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
PubChem CID113306846
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NC(C)c2ccc(F)cc2)n1
InChIInChI=1S/C13H13FN2O2S/c1-8(9-3-5-10(14)6-4-9)15-13-16-11(7-19-13)12(17)18-2/h3-8H,1-2H3,(H,15,16)
InChIKeyDVFAFLLSWDOIHH-UHFFFAOYSA-N
XLogP3.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423903
methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
CID 113306613
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
2-amino-N-[1-(4-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 55116256
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
methyl 2-(1-thiophen-2-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113307165
methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 115424235
methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate (CID 113306846) is methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(C)c2ccc(F)cc2)n1.
What is the InChIKey of methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is DVFAFLLSWDOIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8(9-3-5-10(14)6-4-9)15-13-16-11(7-19-13)12(17)18-2/h3-8H,1-2H3,(H,15,16).
What are the key properties of methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate?
methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).