methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate

C15H17FN2O2S — CID 104579959

IUPACmethyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2ncc(C)s2)cc1F
InChIInChI=1S/C15H17FN2O2S/c1-9-7-18-14(21-9)10(2)17-8-11-4-5-12(13(16)6-11)15(19)20-3/h4-7,10,17H,8H2,1-3H3
InChIKeyFBSCJWNPIFWCDR-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate

methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate (PubChem CID 104579959) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate
PubChem CID104579959
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Namemethyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2ncc(C)s2)cc1F
InChIInChI=1S/C15H17FN2O2S/c1-9-7-18-14(21-9)10(2)17-8-11-4-5-12(13(16)6-11)15(19)20-3/h4-7,10,17H,8H2,1-3H3
InChIKeyFBSCJWNPIFWCDR-UHFFFAOYSA-N
XLogP3.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-4-[(1-hydroxypropan-2-ylamino)methyl]benzoate
CID 106699716
N-[[4-(methoxymethyl)phenyl]methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680140
methyl 2-fluoro-4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 106700305
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680224
methyl 2-fluoro-4-[(5-methylhexan-2-ylamino)methyl]benzoate
CID 106700083
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145
N-[(3-bromo-4-methylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 113344561
N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680188
N-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112696993
methyl 4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoate
CID 106700239
methyl 4-[(1-cyclohexylethylamino)methyl]-2-fluorobenzoate
CID 104577551

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate (CID 104579959) is methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNC(C)c2ncc(C)s2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate?
The InChIKey is FBSCJWNPIFWCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-9-7-18-14(21-9)10(2)17-8-11-4-5-12(13(16)6-11)15(19)20-3/h4-7,10,17H,8H2,1-3H3.
What are the key properties of methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate?
methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate has a molecular weight of 308.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 104579959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).