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

C12H11NO4S2 — CID 1318491

IUPACmethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)s2)C1=O
InChIInChI=1S/C12H11NO4S2/c1-7-3-4-8(18-7)5-9-11(15)13(12(16)19-9)6-10(14)17-2/h3-5H,6H2,1-2H3/b9-5+
InChIKeyVOXRJRCRYBESNR-WEVVVXLNSA-N
MW297.36 g/mol
LogP2.27
Rot. Bonds3

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

methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 1318491) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID1318491
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Namemethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccc(C)s2)C1=O
InChIInChI=1S/C12H11NO4S2/c1-7-3-4-8(18-7)5-9-11(15)13(12(16)19-9)6-10(14)17-2/h3-5H,6H2,1-2H3/b9-5+
InChIKeyVOXRJRCRYBESNR-WEVVVXLNSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.27
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)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 1318491) is methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2ccc(C)s2)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is VOXRJRCRYBESNR-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-7-3-4-8(18-7)5-9-11(15)13(12(16)19-9)6-10(14)17-2/h3-5H,6H2,1-2H3/b9-5+.
What are the key properties of methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 297.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1318491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).