ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate

C9H13N2O2S- — CID 166441263

IUPACethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate
SMILESC=C1C[N-]/C(=N\CCC(=O)OCC)S1
InChIInChI=1S/C9H13N2O2S/c1-3-13-8(12)4-5-10-9-11-6-7(2)14-9/h2-6H2,1H3/q-1
InChIKeyBQCZAVSZVNPQSG-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.93
Rot. Bonds4

About ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate

ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate (PubChem CID 166441263) has the molecular formula C9H13N2O2S- and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate
PubChem CID166441263
Molecular FormulaC9H13N2O2S-
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Nameethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate
SMILESC=C1C[N-]/C(=N\CCC(=O)OCC)S1
InChIInChI=1S/C9H13N2O2S/c1-3-13-8(12)4-5-10-9-11-6-7(2)14-9/h2-6H2,1H3/q-1
InChIKeyBQCZAVSZVNPQSG-UHFFFAOYSA-N
XLogP1.93
TPSA52.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate?
The IUPAC name of ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate (CID 166441263) is ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate is C=C1C[N-]/C(=N\CCC(=O)OCC)S1.
What is the InChIKey of ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate?
The InChIKey is BQCZAVSZVNPQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O2S/c1-3-13-8(12)4-5-10-9-11-6-7(2)14-9/h2-6H2,1H3/q-1.
What are the key properties of ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate?
ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate has a molecular weight of 213.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methylidene-1,3-thiazolidin-3-id-2-ylidene)amino]propanoate is sourced from PubChem (CID 166441263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).