methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate

C12H11BrN2O2S — CID 103199725

IUPACmethyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2Br)sc1N
InChIInChI=1S/C12H11BrN2O2S/c1-6-3-4-7(8(13)5-6)11-15-9(10(14)18-11)12(16)17-2/h3-5H,14H2,1-2H3
InChIKeyDSAQIKZVXIKYQL-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.25
Rot. Bonds2

About methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate

methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 103199725) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID103199725
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Namemethyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C)cc2Br)sc1N
InChIInChI=1S/C12H11BrN2O2S/c1-6-3-4-7(8(13)5-6)11-15-9(10(14)18-11)12(16)17-2/h3-5H,14H2,1-2H3
InChIKeyDSAQIKZVXIKYQL-UHFFFAOYSA-N
XLogP3.25
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate (CID 103199725) is methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccc(C)cc2Br)sc1N.
What is the InChIKey of methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DSAQIKZVXIKYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-6-3-4-7(8(13)5-6)11-15-9(10(14)18-11)12(16)17-2/h3-5H,14H2,1-2H3.
What are the key properties of methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate?
methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 327.20 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 103199725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).