methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate

C14H15BrN2O2S — CID 107638494

IUPACmethyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(Nc2cccc(Br)c2C)n1
InChIInChI=1S/C14H15BrN2O2S/c1-9-11(15)4-3-5-12(9)17-14-16-10(8-20-14)6-7-13(18)19-2/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyYDGZWQQKYTULBN-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.06
Rot. Bonds5

About methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107638494) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate
PubChem CID107638494
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Namemethyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(Nc2cccc(Br)c2C)n1
InChIInChI=1S/C14H15BrN2O2S/c1-9-11(15)4-3-5-12(9)17-14-16-10(8-20-14)6-7-13(18)19-2/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyYDGZWQQKYTULBN-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(2,4-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039914
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 107039927
ethyl 3-[2-(3-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486036
methyl 3-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039932
methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039867
methyl 3-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
CID 107039611
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787
ethyl 3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]propanoate
CID 103486018
methyl 3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]propanoate
CID 107039853
methyl 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 112724634

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate (CID 107638494) is methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(Nc2cccc(Br)c2C)n1.
What is the InChIKey of methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is YDGZWQQKYTULBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-9-11(15)4-3-5-12(9)17-14-16-10(8-20-14)6-7-13(18)19-2/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 355.26 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107638494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).