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

C18H14BrNO5S — CID 2287113

IUPACethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O
InChIInChI=1S/C18H14BrNO5S/c1-2-24-16(21)10-20-17(22)15(26-18(20)23)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3/b15-9-
InChIKeyJSWQGGMWJAKFQR-DHDCSXOGSA-N
MW436.28 g/mol
LogP4.31
Rot. Bonds5

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

ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2287113) has the molecular formula C18H14BrNO5S and a molecular weight of 436.28 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2287113
Molecular FormulaC18H14BrNO5S
Molecular Weight436.28 g/mol
Exact Mass434.98
IUPAC Nameethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O
InChIInChI=1S/C18H14BrNO5S/c1-2-24-16(21)10-20-17(22)15(26-18(20)23)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3/b15-9-
InChIKeyJSWQGGMWJAKFQR-DHDCSXOGSA-N
XLogP4.31
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.31
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)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2287113) is ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O.
What is the InChIKey of ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JSWQGGMWJAKFQR-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14BrNO5S/c1-2-24-16(21)10-20-17(22)15(26-18(20)23)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-9H,2,10H2,1H3/b15-9-.
What are the key properties of ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 436.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2287113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).