methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate

C14H15BrN2O2S — CID 102766563

IUPACmethyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2csc(C)n2)c(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-9-17-12(8-20-9)7-16-6-11-4-3-10(5-13(11)15)14(18)19-2/h3-5,8,16H,6-7H2,1-2H3
InChIKeyRVCICRQSASJCJL-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.29
Rot. Bonds5

About methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate

methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate (PubChem CID 102766563) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate
PubChem CID102766563
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Namemethyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2csc(C)n2)c(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-9-17-12(8-20-9)7-16-6-11-4-3-10(5-13(11)15)14(18)19-2/h3-5,8,16H,6-7H2,1-2H3
InChIKeyRVCICRQSASJCJL-UHFFFAOYSA-N
XLogP3.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate with MolForge

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Related Compounds

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CID 102766635
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CID 102766482
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
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methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
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3-bromo-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
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methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
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methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
CID 106372217
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
1-(2-bromo-5-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
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methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate (CID 102766563) is methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2csc(C)n2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate?
The InChIKey is RVCICRQSASJCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-9-17-12(8-20-9)7-16-6-11-4-3-10(5-13(11)15)14(18)19-2/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate?
methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate has a molecular weight of 355.26 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 102766563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).