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

C11H8ClNO4S2 — CID 2177620

IUPACmethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C11H8ClNO4S2/c1-17-9(14)5-13-10(15)7(19-11(13)16)4-6-2-3-8(12)18-6/h2-4H,5H2,1H3/b7-4+
InChIKeyPHPYLBNIROQBGU-QPJJXVBHSA-N
MW317.78 g/mol
LogP2.61
Rot. Bonds3

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

methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2177620) has the molecular formula C11H8ClNO4S2 and a molecular weight of 317.78 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2177620
Molecular FormulaC11H8ClNO4S2
Molecular Weight317.78 g/mol
Exact Mass316.96
IUPAC Namemethyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O
InChIInChI=1S/C11H8ClNO4S2/c1-17-9(14)5-13-10(15)7(19-11(13)16)4-6-2-3-8(12)18-6/h2-4H,5H2,1H3/b7-4+
InChIKeyPHPYLBNIROQBGU-QPJJXVBHSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.61
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-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2177620) is methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)s2)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is PHPYLBNIROQBGU-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H8ClNO4S2/c1-17-9(14)5-13-10(15)7(19-11(13)16)4-6-2-3-8(12)18-6/h2-4H,5H2,1H3/b7-4+.
What are the key properties of methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 317.78 g/mol, XLogP of 2.61, 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-chlorothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2177620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).