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

C13H13FN2O2S — CID 54868582

IUPACmethyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1cnc(C)s1
InChIInChI=1S/C13H13FN2O2S/c1-8-15-6-10(19-8)7-16-12-5-9(14)3-4-11(12)13(17)18-2/h3-6,16H,7H2,1-2H3
InChIKeyQXUSIMVQSWTYCP-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.99
Rot. Bonds4

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

methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate (PubChem CID 54868582) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
PubChem CID54868582
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Namemethyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(F)cc1NCc1cnc(C)s1
InChIInChI=1S/C13H13FN2O2S/c1-8-15-6-10(19-8)7-16-12-5-9(14)3-4-11(12)13(17)18-2/h3-6,16H,7H2,1-2H3
InChIKeyQXUSIMVQSWTYCP-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-[(5-methylthiophen-2-yl)methylamino]benzoate
CID 43735120
5-fluoro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941542
2-ethoxy-4-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868511
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744
methyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]pyridine-2-carboxylate
CID 66285848
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
methyl 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]benzoate
CID 61281603
methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410051
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate (CID 54868582) is methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate is COC(=O)c1ccc(F)cc1NCc1cnc(C)s1.
What is the InChIKey of methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate?
The InChIKey is QXUSIMVQSWTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-15-6-10(19-8)7-16-12-5-9(14)3-4-11(12)13(17)18-2/h3-6,16H,7H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate?
methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate has a molecular weight of 280.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate is sourced from PubChem (CID 54868582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).