ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C12H10ClNO4S2 — CID 2289781

IUPACethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C12H10ClNO4S2/c1-2-18-10(15)6-14-11(16)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-5H,2,6H2,1H3/b8-5+
InChIKeyXBBIVEKSWLFRQR-VMPITWQZSA-N
MW331.80 g/mol
LogP3.00
Rot. Bonds4

About ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2289781) has the molecular formula C12H10ClNO4S2 and a molecular weight of 331.80 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2289781
Molecular FormulaC12H10ClNO4S2
Molecular Weight331.80 g/mol
Exact Mass330.97
IUPAC Nameethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C12H10ClNO4S2/c1-2-18-10(15)6-14-11(16)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-5H,2,6H2,1H3/b8-5+
InChIKeyXBBIVEKSWLFRQR-VMPITWQZSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2289781) is ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is XBBIVEKSWLFRQR-VMPITWQZSA-N. The full InChI is InChI=1S/C12H10ClNO4S2/c1-2-18-10(15)6-14-11(16)8(20-12(14)17)5-7-3-4-9(13)19-7/h3-5H,2,6H2,1H3/b8-5+.
What are the key properties of ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 331.80 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2289781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).