5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid

C22H13ClN2O6S — CID 135834584

IUPAC5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESO=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C22H13ClN2O6S/c23-16-4-2-1-3-15(16)17-6-5-14(31-17)10-18-19(26)25-22(32-18)24-13-8-11(20(27)28)7-12(9-13)21(29)30/h1-10H,(H,27,28)(H,29,30)(H,24,25,26)/b18-10+
InChIKeyAEIKHIIYTDXTTJ-VCHYOVAHSA-N
MW468.87 g/mol
LogP4.89
Rot. Bonds5

About 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid

5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid (PubChem CID 135834584) has the molecular formula C22H13ClN2O6S and a molecular weight of 468.87 g/mol. Its IUPAC name is 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
PubChem CID135834584
Molecular FormulaC22H13ClN2O6S
Molecular Weight468.87 g/mol
Exact Mass468.02
IUPAC Name5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
SMILESO=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C/c1ccc(-c2ccccc2Cl)o1
InChIInChI=1S/C22H13ClN2O6S/c23-16-4-2-1-3-15(16)17-6-5-14(31-17)10-18-19(26)25-22(32-18)24-13-8-11(20(27)28)7-12(9-13)21(29)30/h1-10H,(H,27,28)(H,29,30)(H,24,25,26)/b18-10+
InChIKeyAEIKHIIYTDXTTJ-VCHYOVAHSA-N
XLogP4.89
TPSA129.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135451147
4-chloro-3-[5-[(Z)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137044182
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-chloro-5-[[(5E)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135635238
3-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135628756
2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135779775
2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135483014
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135507844
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487056
2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487116
2-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 136825987
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135487130

Frequently Asked Questions

What is the IUPAC name of 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 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) is 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is O=C1N/C(=N\c2cc(C(=O)O)cc(C(=O)O)c2)S/C1=C/c1ccc(-c2ccccc2Cl)o1.
What is the InChIKey of 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is AEIKHIIYTDXTTJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H13ClN2O6S/c23-16-4-2-1-3-15(16)17-6-5-14(31-17)10-18-19(26)25-22(32-18)24-13-8-11(20(27)28)7-12(9-13)21(29)30/h1-10H,(H,27,28)(H,29,30)(H,24,25,26)/b18-10+.
What are the key properties of 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid?
5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 468.87 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135834584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).