methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate

C13H13FN2O2S — CID 64993515

IUPACmethyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)c2nccs2)c1
InChIInChI=1S/C13H13FN2O2S/c1-8(12-15-5-6-19-12)16-11-7-9(13(17)18-2)3-4-10(11)14/h3-8,16H,1-2H3
InChIKeyZLCOMCMXDWZURX-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.24
Rot. Bonds4

About methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate

methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate (PubChem CID 64993515) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
PubChem CID64993515
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Namemethyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)c2nccs2)c1
InChIInChI=1S/C13H13FN2O2S/c1-8(12-15-5-6-19-12)16-11-7-9(13(17)18-2)3-4-10(11)14/h3-8,16H,1-2H3
InChIKeyZLCOMCMXDWZURX-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 3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993607
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
CID 43684479
2-fluoro-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]aniline
CID 96824348
2-fluoro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 64993384
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993310
2-bromo-4-fluoro-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993154
2-methoxy-5-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64988281
7-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]quinolin-4-amine
CID 63613248
5-bromo-4-fluoro-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 103271867
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate (CID 64993515) is methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate is COC(=O)c1ccc(F)c(NC(C)c2nccs2)c1.
What is the InChIKey of methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate?
The InChIKey is ZLCOMCMXDWZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8(12-15-5-6-19-12)16-11-7-9(13(17)18-2)3-4-10(11)14/h3-8,16H,1-2H3.
What are the key properties of methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate?
methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate 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 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate is sourced from PubChem (CID 64993515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).