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

C13H13NO4S2 — CID 2914250

IUPACethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(=Cc2sccc2C)C1=O
InChIInChI=1S/C13H13NO4S2/c1-3-18-11(15)7-14-12(16)10(20-13(14)17)6-9-8(2)4-5-19-9/h4-6H,3,7H2,1-2H3
InChIKeyCZJDQQHRUKEFCO-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.66
Rot. Bonds4

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

ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2914250) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2914250
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Nameethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)SC(=Cc2sccc2C)C1=O
InChIInChI=1S/C13H13NO4S2/c1-3-18-11(15)7-14-12(16)10(20-13(14)17)6-9-8(2)4-5-19-9/h4-6H,3,7H2,1-2H3
InChIKeyCZJDQQHRUKEFCO-UHFFFAOYSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.66
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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Related Compounds

ethyl 2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2286975
3-ethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1309329
ethyl 2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2288773
ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209955
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1318260
ethyl 2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285366
4-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 7315669
2-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2873372
ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608
methyl 3-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198573
ethyl 2-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2285211
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126186890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2914250) is ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)SC(=Cc2sccc2C)C1=O.
What is the InChIKey of ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CZJDQQHRUKEFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-3-18-11(15)7-14-12(16)10(20-13(14)17)6-9-8(2)4-5-19-9/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2914250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).