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

C13H12ClNO4S2 — CID 6298689

IUPACethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C13H12ClNO4S2/c1-3-19-12(17)7(2)15-11(16)9(21-13(15)18)6-8-4-5-10(14)20-8/h4-7H,3H2,1-2H3/b9-6+
InChIKeyLTYGKXIXQLSLJB-RMKNXTFCSA-N
MW345.83 g/mol
LogP3.39
Rot. Bonds4

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

ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 6298689) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID6298689
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Nameethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C13H12ClNO4S2/c1-3-19-12(17)7(2)15-11(16)9(21-13(15)18)6-8-4-5-10(14)20-8/h4-7H,3H2,1-2H3/b9-6+
InChIKeyLTYGKXIXQLSLJB-RMKNXTFCSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.39
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

Methyl 2-[5-(2-thenylidene)-2,4-dioxotetrahydro-1,3-thiazol-3-yl]propionate
CID 4999554
Diethyl 2-[2,4-dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]malonate
CID 45035082
Methyl {5-[(5-methyl-2-thienyl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 1318491
Methyl {5-[(5-chloro-2-thienyl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 2177620
(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2186377
ethyl {(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 2288773
ethyl {(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetate
CID 2289781
Isopropyl [2,4-dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]acetate
CID 5455294
3-Sec-butyl-5-[(5-chloro-2-thienyl)methylene]-1,3-thiazolidine-2,4-dione
CID 5735840
methyl 2-{(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate
CID 5737671
methyl 2-{(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate
CID 5737704
Methyl 2-{5-[(3-methyl-2-thienyl)methylene]-2,4-dioxo-1,3-thiazolidin-3-yl}propanoate
CID 5738032

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]propanoate?
The IUPAC name of ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 6298689) is ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)C(C)N1C(=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]propanoate?
The InChIKey is LTYGKXIXQLSLJB-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c1-3-19-12(17)7(2)15-11(16)9(21-13(15)18)6-8-4-5-10(14)20-8/h4-7H,3H2,1-2H3/b9-6+.
What are the key properties of ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 345.83 g/mol, XLogP of 3.39, 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]propanoate is sourced from PubChem (CID 6298689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).