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

C12H12N2O2S — CID 126697356

IUPACmethyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc(CN)s2)cc1
InChIInChI=1S/C12H12N2O2S/c1-16-12(15)9-4-2-8(3-5-9)11-14-7-10(6-13)17-11/h2-5,7H,6,13H2,1H3
InChIKeyPWXITKUWHUXZOT-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.06
Rot. Bonds3

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

methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 126697356) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
PubChem CID126697356
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc(CN)s2)cc1
InChIInChI=1S/C12H12N2O2S/c1-16-12(15)9-4-2-8(3-5-9)11-14-7-10(6-13)17-11/h2-5,7H,6,13H2,1H3
InChIKeyPWXITKUWHUXZOT-UHFFFAOYSA-N
XLogP2.06
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]methanamine
CID 114938155
[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methanamine
CID 61280356
methyl 3-(5-ethyl-1,3-thiazol-2-yl)-5-hydroxybenzoate
CID 121397503
[2-(4-isocyanophenyl)-1,3-thiazol-5-yl]methanamine
CID 140907479
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
(2-phenyl-1,3-thiazol-5-yl)methyl 4-(carbamoylamino)benzoate
CID 78765064
methyl 4-(5-trimethylsilylthiophen-2-yl)benzoate
CID 46180144
methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 139271005
methyl (2S)-1-[3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 142744476
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate (CID 126697356) is methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2ncc(CN)s2)cc1.
What is the InChIKey of methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is PWXITKUWHUXZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-12(15)9-4-2-8(3-5-9)11-14-7-10(6-13)17-11/h2-5,7H,6,13H2,1H3.
What are the key properties of methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate?
methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 248.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 126697356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).