3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C27H23BrN2O4S — CID 18846621

IUPAC3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1cccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N2C2CCCCC2)c1
InChIInChI=1S/C27H23BrN2O4S/c28-19-11-9-17(10-12-19)23-14-13-22(34-23)16-24-25(31)30(21-7-2-1-3-8-21)27(35-24)29-20-6-4-5-18(15-20)26(32)33/h4-6,9-16,21H,1-3,7-8H2,(H,32,33)/b24-16+,29-27-
InChIKeyYCEWDASPPGDZNF-ZQUZUHTASA-N
MW551.46 g/mol
LogP7.34
Rot. Bonds5

About 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846621) has the molecular formula C27H23BrN2O4S and a molecular weight of 551.46 g/mol. Its IUPAC name is 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846621
Molecular FormulaC27H23BrN2O4S
Molecular Weight551.46 g/mol
Exact Mass550.06
IUPAC Name3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1cccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N2C2CCCCC2)c1
InChIInChI=1S/C27H23BrN2O4S/c28-19-11-9-17(10-12-19)23-14-13-22(34-23)16-24-25(31)30(21-7-2-1-3-8-21)27(35-24)29-20-6-4-5-18(15-20)26(32)33/h4-6,9-16,21H,1-3,7-8H2,(H,32,33)/b24-16+,29-27-
InChIKeyYCEWDASPPGDZNF-ZQUZUHTASA-N
XLogP7.34
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846621) is 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)c1cccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Br)cc4)o3)C(=O)N2C2CCCCC2)c1.
What is the InChIKey of 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is YCEWDASPPGDZNF-ZQUZUHTASA-N. The full InChI is InChI=1S/C27H23BrN2O4S/c28-19-11-9-17(10-12-19)23-14-13-22(34-23)16-24-25(31)30(21-7-2-1-3-8-21)27(35-24)29-20-6-4-5-18(15-20)26(32)33/h4-6,9-16,21H,1-3,7-8H2,(H,32,33)/b24-16+,29-27-.
What are the key properties of 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 551.46 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-cyclohexyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).