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

C21H12Cl2N2O4S — CID 135483014

IUPAC2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N/c2ccccc2C(=O)O)SC1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C21H12Cl2N2O4S/c22-11-5-7-15(23)14(9-11)17-8-6-12(29-17)10-18-19(26)25-21(30-18)24-16-4-2-1-3-13(16)20(27)28/h1-10H,(H,27,28)(H,24,25,26)
InChIKeyGPRBIAZEYGVMOW-UHFFFAOYSA-N
MW459.31 g/mol
LogP5.84
Rot. Bonds4

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

2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135483014) has the molecular formula C21H12Cl2N2O4S and a molecular weight of 459.31 g/mol. Its IUPAC name is 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135483014
Molecular FormulaC21H12Cl2N2O4S
Molecular Weight459.31 g/mol
Exact Mass457.99
IUPAC Name2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N/c2ccccc2C(=O)O)SC1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C21H12Cl2N2O4S/c22-11-5-7-15(23)14(9-11)17-8-6-12(29-17)10-18-19(26)25-21(30-18)24-16-4-2-1-3-13(16)20(27)28/h1-10H,(H,27,28)(H,24,25,26)
InChIKeyGPRBIAZEYGVMOW-UHFFFAOYSA-N
XLogP5.84
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135834781
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135844429
2-[5-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137140580
2-[5-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137118209
2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487116
2-chloro-5-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135635238
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135487130
4-chloro-3-[5-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137020475
2-[[(5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135834489
5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135834584
(5Z)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135444055
2-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 136825987

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135483014) is 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C1N/C(=N/c2ccccc2C(=O)O)SC1=Cc1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is GPRBIAZEYGVMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O4S/c22-11-5-7-15(23)14(9-11)17-8-6-12(29-17)10-18-19(26)25-21(30-18)24-16-4-2-1-3-13(16)20(27)28/h1-10H,(H,27,28)(H,24,25,26).
What are the key properties of 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 459.31 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135483014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).