2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

C20H16BrFN2O3S — CID 46543572

IUPAC2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cc(F)ccc3Br)C2=O)cc1
InChIInChI=1S/C20H16BrFN2O3S/c1-12-2-4-13(5-3-12)10-17-19(26)24(20(27)28-17)9-8-23-18(25)15-11-14(22)6-7-16(15)21/h2-7,10-11H,8-9H2,1H3,(H,23,25)/b17-10-
InChIKeyGPCPWKFAYLBIDB-YVLHZVERSA-N
MW463.33 g/mol
LogP4.36
Rot. Bonds5

About 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide

2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 46543572) has the molecular formula C20H16BrFN2O3S and a molecular weight of 463.33 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID46543572
Molecular FormulaC20H16BrFN2O3S
Molecular Weight463.33 g/mol
Exact Mass462.00
IUPAC Name2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cc(F)ccc3Br)C2=O)cc1
InChIInChI=1S/C20H16BrFN2O3S/c1-12-2-4-13(5-3-12)10-17-19(26)24(20(27)28-17)9-8-23-18(25)15-11-14(22)6-7-16(15)21/h2-7,10-11H,8-9H2,1H3,(H,23,25)/b17-10-
InChIKeyGPCPWKFAYLBIDB-YVLHZVERSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-fluorobenzamide
CID 46555708
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,5-difluorobenzamide
CID 43021562
2,5-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-3-carboxamide
CID 35191615
2-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3515184
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-4-fluorobenzamide
CID 26186601
3-(4-fluorophenyl)-5-methyl-N-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,2-oxazole-4-carboxamide
CID 55605227
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-hydroxy-4-methoxybenzamide
CID 8502729
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 26895385
2-(2-bromophenyl)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 72687024
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 46543572) is 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cc(F)ccc3Br)C2=O)cc1.
What is the InChIKey of 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is GPCPWKFAYLBIDB-YVLHZVERSA-N. The full InChI is InChI=1S/C20H16BrFN2O3S/c1-12-2-4-13(5-3-12)10-17-19(26)24(20(27)28-17)9-8-23-18(25)15-11-14(22)6-7-16(15)21/h2-7,10-11H,8-9H2,1H3,(H,23,25)/b17-10-.
What are the key properties of 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 463.33 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 46543572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).