methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide

C12H13BrN2O2S — CID 86775309

IUPACmethyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide
SMILESBr.COC(=O)c1csc(-c2cccc(CN)c2)n1
InChIInChI=1S/C12H12N2O2S.BrH/c1-16-12(15)10-7-17-11(14-10)9-4-2-3-8(5-9)6-13;/h2-5,7H,6,13H2,1H3;1H
InChIKeyYAMVSQGYPSYQLQ-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide

methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide (PubChem CID 86775309) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide
PubChem CID86775309
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Namemethyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide
SMILESBr.COC(=O)c1csc(-c2cccc(CN)c2)n1
InChIInChI=1S/C12H12N2O2S.BrH/c1-16-12(15)10-7-17-11(14-10)9-4-2-3-8(5-9)6-13;/h2-5,7H,6,13H2,1H3;1H
InChIKeyYAMVSQGYPSYQLQ-UHFFFAOYSA-N
XLogP2.63
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide?
The IUPAC name of methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide (CID 86775309) is methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide.
What is the SMILES notation for methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide?
The canonical SMILES for methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide is Br.COC(=O)c1csc(-c2cccc(CN)c2)n1.
What is the InChIKey of methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide?
The InChIKey is YAMVSQGYPSYQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S.BrH/c1-16-12(15)10-7-17-11(14-10)9-4-2-3-8(5-9)6-13;/h2-5,7H,6,13H2,1H3;1H.
What are the key properties of methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide?
methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide has a molecular weight of 329.22 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylate;hydrobromide is sourced from PubChem (CID 86775309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).