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

C19H15BrN2O3S — CID 71819439

IUPAC3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccccc2Br)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C19H15BrN2O3S/c1-2-22-17(23)16(11-12-6-3-4-9-15(12)20)26-19(22)21-14-8-5-7-13(10-14)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11-,21-19+
InChIKeyWDUPUJPFDHBAGK-DDRRTAJHSA-N
MW431.31 g/mol
LogP4.77
Rot. Bonds4

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

3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 71819439) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID71819439
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC Name3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/c2ccccc2Br)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C19H15BrN2O3S/c1-2-22-17(23)16(11-12-6-3-4-9-15(12)20)26-19(22)21-14-8-5-7-13(10-14)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11-,21-19+
InChIKeyWDUPUJPFDHBAGK-DDRRTAJHSA-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

3-[[5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766460
3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772109
3-[[(5Z)-3-ethyl-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71818598
3-[[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227823
3-[[(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126070102
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846366
3-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228244
3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764820
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846344
3-[[5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765395
3-[[(5E)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126074659
3-[[(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208817

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 71819439) is 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/c2ccccc2Br)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is WDUPUJPFDHBAGK-DDRRTAJHSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c1-2-22-17(23)16(11-12-6-3-4-9-15(12)20)26-19(22)21-14-8-5-7-13(10-14)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11-,21-19+.
What are the key properties of 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(2-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 3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 71819439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).