3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid

C8H11ClN2O2S — CID 82179899

IUPAC3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1nc(CCl)cs1
InChIInChI=1S/C8H11ClN2O2S/c1-11(3-2-7(12)13)8-10-6(4-9)5-14-8/h5H,2-4H2,1H3,(H,12,13)
InChIKeyPAJYOPNPOIDGKJ-UHFFFAOYSA-N
MW234.71 g/mol
LogP1.79
Rot. Bonds5

About 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid

3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid (PubChem CID 82179899) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid
PubChem CID82179899
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1nc(CCl)cs1
InChIInChI=1S/C8H11ClN2O2S/c1-11(3-2-7(12)13)8-10-6(4-9)5-14-8/h5H,2-4H2,1H3,(H,12,13)
InChIKeyPAJYOPNPOIDGKJ-UHFFFAOYSA-N
XLogP1.79
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(dimethylamino)propyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103487682
4-[(4-chloro-1,3-thiazol-2-yl)-methylamino]butanoic acid
CID 83153680
4-(chloromethyl)-N-methyl-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine
CID 81062599
4-(chloromethyl)-N-methyl-N-(2-thiophen-2-ylethyl)-1,3-thiazol-2-amine
CID 79486566
3-[2-[methyl(2-pyridin-2-ylethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486086
methyl 3-[2-[methyl(2-phenylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040420
4-(chloromethyl)-N,N-dipropyl-1,3-thiazol-2-amine
CID 43532078
methyl 3-[2-[methyl(propyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107039998
3-[2-[(4-methoxyphenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486744
3-[2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486329
methyl 3-[2-[2-methoxyethyl(methyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040251
methyl 3-[2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040512

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid (CID 82179899) is 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid is CN(CCC(=O)O)c1nc(CCl)cs1.
What is the InChIKey of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid?
The InChIKey is PAJYOPNPOIDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c1-11(3-2-7(12)13)8-10-6(4-9)5-14-8/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid?
3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid has a molecular weight of 234.71 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 82179899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).