4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C27H18BrNO5S — CID 53361122

IUPAC4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4Br)cc3)C2=O)cc1
InChIInChI=1S/C27H18BrNO5S/c28-22-4-2-1-3-21(22)23(30)14-11-17-5-7-18(8-6-17)15-24-25(31)29(27(34)35-24)16-19-9-12-20(13-10-19)26(32)33/h1-15H,16H2,(H,32,33)/b14-11+,24-15-
InChIKeyMILARBNNTANSCX-WFWALWOCSA-N
MW548.41 g/mol
LogP6.28
Rot. Bonds7

About 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 53361122) has the molecular formula C27H18BrNO5S and a molecular weight of 548.41 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID53361122
Molecular FormulaC27H18BrNO5S
Molecular Weight548.41 g/mol
Exact Mass547.01
IUPAC Name4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4Br)cc3)C2=O)cc1
InChIInChI=1S/C27H18BrNO5S/c28-22-4-2-1-3-21(22)23(30)14-11-17-5-7-18(8-6-17)15-24-25(31)29(27(34)35-24)16-19-9-12-20(13-10-19)26(32)33/h1-15H,16H2,(H,32,33)/b14-11+,24-15-
InChIKeyMILARBNNTANSCX-WFWALWOCSA-N
XLogP6.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 53361122) is 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(/C=C/C(=O)c4ccccc4Br)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is MILARBNNTANSCX-WFWALWOCSA-N. The full InChI is InChI=1S/C27H18BrNO5S/c28-22-4-2-1-3-21(22)23(30)14-11-17-5-7-18(8-6-17)15-24-25(31)29(27(34)35-24)16-19-9-12-20(13-10-19)26(32)33/h1-15H,16H2,(H,32,33)/b14-11+,24-15-.
What are the key properties of 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 548.41 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[4-[(E)-3-(2-bromophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 53361122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).