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

C19H15BrN2O3S — CID 124653960

IUPAC4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15BrN2O3S/c1-2-22-17(23)16(11-12-4-3-5-14(20)10-12)26-19(22)21-15-8-6-13(7-9-15)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11+,21-19+
InChIKeyGPJYCYRTWDSHDL-XKOOYEHJSA-N
MW431.31 g/mol
LogP4.77
Rot. Bonds4

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

4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 124653960) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID124653960
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC Name4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15BrN2O3S/c1-2-22-17(23)16(11-12-4-3-5-14(20)10-12)26-19(22)21-15-8-6-13(7-9-15)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11+,21-19+
InChIKeyGPJYCYRTWDSHDL-XKOOYEHJSA-N
XLogP4.77
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126234618
4-[[(5Z)-5-[[3-(1-carboxypropoxy)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 43861348
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
4-[[(5E)-5-[(3-bromo-4-butoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126063271
4-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772149
(5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126093479
4-[[(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227928
4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772231
4-[[(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18773738
4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 21228476
4-[[(5Z)-5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228631
(5Z)-3-ethyl-5-[(3-fluorophenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27408833

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 124653960) is 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is GPJYCYRTWDSHDL-XKOOYEHJSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c1-2-22-17(23)16(11-12-4-3-5-14(20)10-12)26-19(22)21-15-8-6-13(7-9-15)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11+,21-19+.
What are the key properties of 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 431.31 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 124653960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).