ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate

C19H26N2O3S — CID 3057271

IUPACethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate
SMILESCCOC(=O)/C(=C1/SCC(=O)N1CCN(CC)CC)c1ccccc1
InChIInChI=1S/C19H26N2O3S/c1-4-20(5-2)12-13-21-16(22)14-25-18(21)17(19(23)24-6-3)15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3/b18-17+
InChIKeyFSVISPHULUFUBX-ISLYRVAYSA-N
MW362.50 g/mol
LogP2.84
Rot. Bonds8

About ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate

ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate (PubChem CID 3057271) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate
PubChem CID3057271
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Nameethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate
SMILESCCOC(=O)/C(=C1/SCC(=O)N1CCN(CC)CC)c1ccccc1
InChIInChI=1S/C19H26N2O3S/c1-4-20(5-2)12-13-21-16(22)14-25-18(21)17(19(23)24-6-3)15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3/b18-17+
InChIKeyFSVISPHULUFUBX-ISLYRVAYSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate?
The IUPAC name of ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate (CID 3057271) is ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate.
What is the SMILES notation for ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate?
The canonical SMILES for ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate is CCOC(=O)/C(=C1/SCC(=O)N1CCN(CC)CC)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate?
The InChIKey is FSVISPHULUFUBX-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-4-20(5-2)12-13-21-16(22)14-25-18(21)17(19(23)24-6-3)15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3/b18-17+.
What are the key properties of ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate?
ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate has a molecular weight of 362.50 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[2-(diethylamino)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-phenylacetate is sourced from PubChem (CID 3057271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).