methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate

C8H12N2O3S — CID 123541293

IUPACmethyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)CCNC1=NCC(C=O)S1
InChIInChI=1S/C8H12N2O3S/c1-13-7(12)2-3-9-8-10-4-6(5-11)14-8/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyBVZAXVFFXINZDH-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.19
Rot. Bonds4

About methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate

methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 123541293) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
PubChem CID123541293
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Namemethyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate
SMILESCOC(=O)CCNC1=NCC(C=O)S1
InChIInChI=1S/C8H12N2O3S/c1-13-7(12)2-3-9-8-10-4-6(5-11)14-8/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyBVZAXVFFXINZDH-UHFFFAOYSA-N
XLogP-0.19
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate (CID 123541293) is methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate is COC(=O)CCNC1=NCC(C=O)S1.
What is the InChIKey of methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is BVZAXVFFXINZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-13-7(12)2-3-9-8-10-4-6(5-11)14-8/h5-6H,2-4H2,1H3,(H,9,10).
What are the key properties of methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate?
methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 216.26 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 123541293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).