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

C19H14BrFN2O3S — CID 26184411

IUPAC3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cccc(Br)c1
InChIInChI=1S/C19H14BrFN2O3S/c20-14-6-3-5-13(10-14)17(24)22-8-9-23-18(25)16(27-19(23)26)11-12-4-1-2-7-15(12)21/h1-7,10-11H,8-9H2,(H,22,24)/b16-11-
InChIKeyMWHPJNMRLHVOAG-WJDWOHSUSA-N
MW449.30 g/mol
LogP4.05
Rot. Bonds5

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

3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 26184411) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID26184411
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC Name3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cccc(Br)c1
InChIInChI=1S/C19H14BrFN2O3S/c20-14-6-3-5-13(10-14)17(24)22-8-9-23-18(25)16(27-19(23)26)11-12-4-1-2-7-15(12)21/h1-7,10-11H,8-9H2,(H,22,24)/b16-11-
InChIKeyMWHPJNMRLHVOAG-WJDWOHSUSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 26184411) is 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is MWHPJNMRLHVOAG-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c20-14-6-3-5-13(10-14)17(24)22-8-9-23-18(25)16(27-19(23)26)11-12-4-1-2-7-15(12)21/h1-7,10-11H,8-9H2,(H,22,24)/b16-11-.
What are the key properties of 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide?
3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 449.30 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 26184411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).