methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate

C11H9NO4S2 — CID 2174569

IUPACmethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccsc2)C1=O
InChIInChI=1S/C11H9NO4S2/c1-16-9(13)5-12-10(14)8(18-11(12)15)4-7-2-3-17-6-7/h2-4,6H,5H2,1H3/b8-4+
InChIKeyDZUNYEFSFJUKAW-XBXARRHUSA-N
MW283.33 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (PubChem CID 2174569) has the molecular formula C11H9NO4S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
PubChem CID2174569
Molecular FormulaC11H9NO4S2
Molecular Weight283.33 g/mol
Exact Mass283.00
IUPAC Namemethyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccsc2)C1=O
InChIInChI=1S/C11H9NO4S2/c1-16-9(13)5-12-10(14)8(18-11(12)15)4-7-2-3-17-6-7/h2-4,6H,5H2,1H3/b8-4+
InChIKeyDZUNYEFSFJUKAW-XBXARRHUSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.96
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 methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (CID 2174569) is methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2ccsc2)C1=O.
What is the InChIKey of methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The InChIKey is DZUNYEFSFJUKAW-XBXARRHUSA-N. The full InChI is InChI=1S/C11H9NO4S2/c1-16-9(13)5-12-10(14)8(18-11(12)15)4-7-2-3-17-6-7/h2-4,6H,5H2,1H3/b8-4+.
What are the key properties of methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate has a molecular weight of 283.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-2,4-dioxo-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2174569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).