ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate

C11H20N2O2S — CID 136871756

IUPACethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate
SMILESCCOC(=O)CC/N=C1/NC(C(C)C)CS1
InChIInChI=1S/C11H20N2O2S/c1-4-15-10(14)5-6-12-11-13-9(7-16-11)8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyMMUJURGXXRIYAS-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.66
Rot. Bonds5

About ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate

ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate (PubChem CID 136871756) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate
PubChem CID136871756
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Nameethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate
SMILESCCOC(=O)CC/N=C1/NC(C(C)C)CS1
InChIInChI=1S/C11H20N2O2S/c1-4-15-10(14)5-6-12-11-13-9(7-16-11)8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)
InChIKeyMMUJURGXXRIYAS-UHFFFAOYSA-N
XLogP1.66
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methyl-2-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]acetamide
CID 136666952
2-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]acetamide
CID 136871645
N-(2-ethoxypropyl)-4-propan-2-yl-1,3-thiazolidin-2-imine
CID 136871885
ethyl 3-[(4,4-dimethyl-1,3-thiazinan-2-ylidene)amino]propanoate
CID 136984980
N-(2-morpholin-4-ylethyl)-4-propan-2-yl-1,3-thiazolidin-2-imine
CID 136871672
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-propan-2-yl-1,3-thiazolidin-2-imine
CID 136871735
(4S)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-1,3-thiazolidin-2-imine
CID 136949279
5-[(4-methyl-1,3-thiazolidin-2-ylidene)amino]pentanamide
CID 136805725
N-(2-cyclopropylethyl)-4-propan-2-yl-1,3-thiazinan-2-imine
CID 136848320
3-[(4-benzyl-1,3-thiazolidin-2-ylidene)amino]-N-ethylpropanamide
CID 136713434
ethyl 4-oxo-4-[(1-propan-2-ylpiperidin-4-yl)amino]butanoate
CID 60669009
ethyl 2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]acetate
CID 137163257

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate?
The IUPAC name of ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate (CID 136871756) is ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate is CCOC(=O)CC/N=C1/NC(C(C)C)CS1.
What is the InChIKey of ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate?
The InChIKey is MMUJURGXXRIYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-4-15-10(14)5-6-12-11-13-9(7-16-11)8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13).
What are the key properties of ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate?
ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate has a molecular weight of 244.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-propan-2-yl-1,3-thiazolidin-2-ylidene)amino]propanoate is sourced from PubChem (CID 136871756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).