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

C20H16BrNO6S — CID 3287627

IUPACmethyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESC=CCOc1ccc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br
InChIInChI=1S/C20H16BrNO6S/c1-3-8-27-15-6-4-12(9-14(15)21)10-17-18(23)22(20(25)29-17)11-13-5-7-16(28-13)19(24)26-2/h3-7,9-10H,1,8,11H2,2H3
InChIKeyVMXNRBFLSASTOU-UHFFFAOYSA-N
MW478.32 g/mol
LogP4.63
Rot. Bonds7

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

methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 3287627) has the molecular formula C20H16BrNO6S and a molecular weight of 478.32 g/mol. Its IUPAC name is methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
PubChem CID3287627
Molecular FormulaC20H16BrNO6S
Molecular Weight478.32 g/mol
Exact Mass476.99
IUPAC Namemethyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
SMILESC=CCOc1ccc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br
InChIInChI=1S/C20H16BrNO6S/c1-3-8-27-15-6-4-12(9-14(15)21)10-17-18(23)22(20(25)29-17)11-13-5-7-16(28-13)19(24)26-2/h3-7,9-10H,1,8,11H2,2H3
InChIKeyVMXNRBFLSASTOU-UHFFFAOYSA-N
XLogP4.63
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392044
methyl 5-[[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392587
methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126393585
methyl 5-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4560794
methyl 2-[(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174760
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-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5041303
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-[[5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5032967
methyl 5-[[(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392013
methyl 5-[[(5E)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126389904

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 3287627) is methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is C=CCOc1ccc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br.
What is the InChIKey of methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
The InChIKey is VMXNRBFLSASTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO6S/c1-3-8-27-15-6-4-12(9-14(15)21)10-17-18(23)22(20(25)29-17)11-13-5-7-16(28-13)19(24)26-2/h3-7,9-10H,1,8,11H2,2H3.
What are the key properties of methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 478.32 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3287627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).