methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate

C12H12N2O2S — CID 60690780

IUPACmethyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2cscn2)c1
InChIInChI=1S/C12H12N2O2S/c1-16-12(15)9-3-2-4-10(5-9)13-6-11-7-17-8-14-11/h2-5,7-8,13H,6H2,1H3
InChIKeyLLISFXUQYBVWTK-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.54
Rot. Bonds4

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

methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate (PubChem CID 60690780) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
PubChem CID60690780
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 3-(1,3-thiazol-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCc2cscn2)c1
InChIInChI=1S/C12H12N2O2S/c1-16-12(15)9-3-2-4-10(5-9)13-6-11-7-17-8-14-11/h2-5,7-8,13H,6H2,1H3
InChIKeyLLISFXUQYBVWTK-UHFFFAOYSA-N
XLogP2.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79775423
(2S)-2-methoxy-N-[3-(1,3-thiazol-4-ylmethylamino)phenyl]propanamide
CID 129380466
methyl 2-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzoate
CID 61170429
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate
CID 96666425
3-(2-methoxyethoxymethyl)-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61171806
3-chloro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 59740767
methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
methyl 3-[(4-chlorothiophen-2-yl)methylamino]benzoate
CID 79419789
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
CID 78823596

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate?
The IUPAC name of methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate (CID 60690780) is methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate is COC(=O)c1cccc(NCc2cscn2)c1.
What is the InChIKey of methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate?
The InChIKey is LLISFXUQYBVWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-12(15)9-3-2-4-10(5-9)13-6-11-7-17-8-14-11/h2-5,7-8,13H,6H2,1H3.
What are the key properties of methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate?
methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate has a molecular weight of 248.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-thiazol-4-ylmethylamino)benzoate is sourced from PubChem (CID 60690780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).