methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate

C12H11FN2O2S — CID 61170429

IUPACmethyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2cscn2)ccc1F
InChIInChI=1S/C12H11FN2O2S/c1-17-12(16)10-4-8(2-3-11(10)13)14-5-9-6-18-7-15-9/h2-4,6-7,14H,5H2,1H3
InChIKeySVVMDSRZDZWYHR-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate

methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate (PubChem CID 61170429) 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-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
PubChem CID61170429
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Namemethyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(NCc2cscn2)ccc1F
InChIInChI=1S/C12H11FN2O2S/c1-17-12(16)10-4-8(2-3-11(10)13)14-5-9-6-18-7-15-9/h2-4,6-7,14H,5H2,1H3
InChIKeySVVMDSRZDZWYHR-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

3,4-difluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687488
methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60690780
methyl 2-fluoro-5-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63655799
methyl 5-[(6-bromo-2-pyridinyl)methylamino]-2-fluorobenzoate
CID 115937972
methyl 2-(1,3-thiazol-4-ylmethylamino)benzoate
CID 60684068
N-[4-fluoro-3-(1,3-thiazol-4-ylmethylamino)phenyl]acetamide
CID 61170227
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
2-amino-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825784
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 5-[(2,3-difluorophenyl)methylamino]-2-fluorobenzoate
CID 63667213
methyl 5-[(3-aminothiophen-2-yl)methylamino]-2-fluorobenzoate
CID 66386748
4-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60685427

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate?
The IUPAC name of methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate (CID 61170429) is methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate is COC(=O)c1cc(NCc2cscn2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate?
The InChIKey is SVVMDSRZDZWYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-17-12(16)10-4-8(2-3-11(10)13)14-5-9-6-18-7-15-9/h2-4,6-7,14H,5H2,1H3.
What are the key properties of methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate?
methyl 2-fluoro-5-(1,3-thiazol-4-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-4-ylmethylamino)benzoate is sourced from PubChem (CID 61170429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).