methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C15H10BrNO5S2 — CID 3549758

IUPACmethyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(Br)s3)C2=O)o1
InChIInChI=1S/C15H10BrNO5S2/c1-21-14(19)10-4-2-8(22-10)7-17-13(18)11(24-15(17)20)6-9-3-5-12(16)23-9/h2-6H,7H2,1H3
InChIKeyLIVDPBWISNYZSG-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.13
Rot. Bonds4

About methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 3549758) has the molecular formula C15H10BrNO5S2 and a molecular weight of 428.29 g/mol. Its IUPAC name is methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID3549758
Molecular FormulaC15H10BrNO5S2
Molecular Weight428.29 g/mol
Exact Mass426.92
IUPAC Namemethyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(Br)s3)C2=O)o1
InChIInChI=1S/C15H10BrNO5S2/c1-21-14(19)10-4-2-8(22-10)7-17-13(18)11(24-15(17)20)6-9-3-5-12(16)23-9/h2-6H,7H2,1H3
InChIKeyLIVDPBWISNYZSG-UHFFFAOYSA-N
XLogP4.13
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate 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

methyl 5-[[(5E)-5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6173332
methyl 5-[[5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5152749
methyl 5-[[5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3955016
methyl 5-[[(5E)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124548799
methyl 5-[[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392494
methyl 5-[[2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4275248
methyl 5-[[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124549239
2-[2,6-dibromo-4-[(E)-[3-[(5-methoxycarbonylfuran-2-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126389532
methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3287627
methyl 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6377209
methyl 5-[[(5E)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6386687
methyl 5-[[2,4-dioxo-5-[(2,4,6-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5133266

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 3549758) is methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(Br)s3)C2=O)o1.
What is the InChIKey of methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is LIVDPBWISNYZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO5S2/c1-21-14(19)10-4-2-8(22-10)7-17-13(18)11(24-15(17)20)6-9-3-5-12(16)23-9/h2-6H,7H2,1H3.
What are the key properties of methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 428.29 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(5-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3549758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).