methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate

C7H12N2O2S — CID 61499839

IUPACmethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate
SMILESCOC(=O)C(C)NC1=NCCS1
InChIInChI=1S/C7H12N2O2S/c1-5(6(10)11-2)9-7-8-3-4-12-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyATHBTRMRBYJVHB-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.24
Rot. Bonds2

About methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate

methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate (PubChem CID 61499839) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate
PubChem CID61499839
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Namemethyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate
SMILESCOC(=O)C(C)NC1=NCCS1
InChIInChI=1S/C7H12N2O2S/c1-5(6(10)11-2)9-7-8-3-4-12-7/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyATHBTRMRBYJVHB-UHFFFAOYSA-N
XLogP0.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate?
The IUPAC name of methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate (CID 61499839) is methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate?
The canonical SMILES for methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate is COC(=O)C(C)NC1=NCCS1.
What is the InChIKey of methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate?
The InChIKey is ATHBTRMRBYJVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-5(6(10)11-2)9-7-8-3-4-12-7/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate?
methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate has a molecular weight of 188.25 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dihydro-1,3-thiazol-2-ylamino)propanoate is sourced from PubChem (CID 61499839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).