methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate

C12H11FN2O2S — CID 63655799

IUPACmethyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2nccs2)ccc1F
InChIInChI=1S/C12H11FN2O2S/c1-17-12(16)9-6-8(2-3-10(9)13)15-7-11-14-4-5-18-11/h2-6,15H,7H2,1H3
InChIKeyPBJIXDFRAPEYDJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate

methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate (PubChem CID 63655799) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
PubChem CID63655799
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Namemethyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2nccs2)ccc1F
InChIInChI=1S/C12H11FN2O2S/c1-17-12(16)9-6-8(2-3-10(9)13)15-7-11-14-4-5-18-11/h2-6,15H,7H2,1H3
InChIKeyPBJIXDFRAPEYDJ-UHFFFAOYSA-N
XLogP2.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748
methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63657617
methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
CID 61170429
2-fluoro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82539161
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
N-[4-(1,3-thiazol-2-ylmethylamino)phenyl]acetamide
CID 63655785
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate?
The IUPAC name of methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate (CID 63655799) is methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate is COC(=O)c1cc(NCc2nccs2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate?
The InChIKey is PBJIXDFRAPEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-17-12(16)9-6-8(2-3-10(9)13)15-7-11-14-4-5-18-11/h2-6,15H,7H2,1H3.
What are the key properties of methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate?
methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate has a molecular weight of 266.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate is sourced from PubChem (CID 63655799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).