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

C18H15NO5S — CID 2271698

IUPACethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O
InChIInChI=1S/C18H15NO5S/c1-2-23-16(20)11-19-17(21)15(25-18(19)22)10-13-8-9-14(24-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b15-10-
InChIKeyYOWXHWODBIJUJD-GDNBJRDFSA-N
MW357.39 g/mol
LogP3.55
Rot. Bonds5

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

ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 2271698) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID2271698
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Nameethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O
InChIInChI=1S/C18H15NO5S/c1-2-23-16(20)11-19-17(21)15(25-18(19)22)10-13-8-9-14(24-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b15-10-
InChIKeyYOWXHWODBIJUJD-GDNBJRDFSA-N
XLogP3.55
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.55
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 ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate (CID 2271698) is ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O.
What is the InChIKey of ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is YOWXHWODBIJUJD-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H15NO5S/c1-2-23-16(20)11-19-17(21)15(25-18(19)22)10-13-8-9-14(24-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b15-10-.
What are the key properties of ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 357.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2271698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).