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

C18H14BrNO5S — CID 6516537

IUPACmethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O
InChIInChI=1S/C18H14BrNO5S/c1-10(17(22)24-2)20-16(21)15(26-18(20)23)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-10H,1-2H3/b15-9-
InChIKeyPJYPGOLSBJNQPR-DHDCSXOGSA-N
MW436.28 g/mol
LogP4.31
Rot. Bonds4

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

methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 6516537) has the molecular formula C18H14BrNO5S and a molecular weight of 436.28 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID6516537
Molecular FormulaC18H14BrNO5S
Molecular Weight436.28 g/mol
Exact Mass434.98
IUPAC Namemethyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O
InChIInChI=1S/C18H14BrNO5S/c1-10(17(22)24-2)20-16(21)15(26-18(20)23)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-10H,1-2H3/b15-9-
InChIKeyPJYPGOLSBJNQPR-DHDCSXOGSA-N
XLogP4.31
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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'}

Analyze methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[5-[(E)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 11836990
methyl (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109386
methyl (2R)-2-[(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126077582
3-[5-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2189315
methyl (2R)-2-[(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126111683
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220979
4-chloro-3-[5-[(Z)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2189968
methyl (2R)-2-[(5E)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7322278
2-chloro-5-[5-[(Z)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126018534
N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165977
methyl 2-[5-[(5-iodofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2793383
ethyl 2-[5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2924497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 6516537) is methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O.
What is the InChIKey of methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is PJYPGOLSBJNQPR-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14BrNO5S/c1-10(17(22)24-2)20-16(21)15(26-18(20)23)9-13-7-8-14(25-13)11-3-5-12(19)6-4-11/h3-10H,1-2H3/b15-9-.
What are the key properties of methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 436.28 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 6516537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).