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

C7H9BrN2O2S — CID 79398752

IUPACmethyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Br)cs1
InChIInChI=1S/C7H9BrN2O2S/c1-4(6(11)12-2)9-7-10-5(8)3-13-7/h3-4H,1-2H3,(H,9,10)
InChIKeyPIQMEDPNZNJVJU-UHFFFAOYSA-N
MW265.13 g/mol
LogP1.88
Rot. Bonds3

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

methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 79398752) has the molecular formula C7H9BrN2O2S and a molecular weight of 265.13 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate
PubChem CID79398752
Molecular FormulaC7H9BrN2O2S
Molecular Weight265.13 g/mol
Exact Mass263.96
IUPAC Namemethyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Br)cs1
InChIInChI=1S/C7H9BrN2O2S/c1-4(6(11)12-2)9-7-10-5(8)3-13-7/h3-4H,1-2H3,(H,9,10)
InChIKeyPIQMEDPNZNJVJU-UHFFFAOYSA-N
XLogP1.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
CID 79399326
2-[(4-bromo-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 79399138
2-[2-[(1-methoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369939
4-bromo-N-(1-methoxy-3-methylbutan-2-yl)-1,3-thiazol-2-amine
CID 79398911
methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate
CID 65271392
6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
CID 79399334
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040035
4-bromo-N-(1-cyclohexylethyl)-1,3-thiazol-2-amine
CID 79398777
3-[(4-bromo-1,3-thiazol-2-yl)amino]-2,2-dimethylpropanamide
CID 106277959
2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568415
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate (CID 79398752) is methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate is COC(=O)C(C)Nc1nc(Br)cs1.
What is the InChIKey of methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is PIQMEDPNZNJVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S/c1-4(6(11)12-2)9-7-10-5(8)3-13-7/h3-4H,1-2H3,(H,9,10).
What are the key properties of methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate?
methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 265.13 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 79398752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).