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

C21H13ClN2O5S — CID 136661705

IUPAC4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESO=C1N/C(=N/c2ccc(C(=O)O)c(O)c2)SC1=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H13ClN2O5S/c22-12-3-1-11(2-4-12)17-8-6-14(29-17)10-18-19(26)24-21(30-18)23-13-5-7-15(20(27)28)16(25)9-13/h1-10,25H,(H,27,28)(H,23,24,26)
InChIKeyMFLMCJMHKDAUQR-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.90
Rot. Bonds4

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

4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (PubChem CID 136661705) has the molecular formula C21H13ClN2O5S and a molecular weight of 440.86 g/mol. Its IUPAC name is 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
PubChem CID136661705
Molecular FormulaC21H13ClN2O5S
Molecular Weight440.86 g/mol
Exact Mass440.02
IUPAC Name4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESO=C1N/C(=N/c2ccc(C(=O)O)c(O)c2)SC1=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H13ClN2O5S/c22-12-3-1-11(2-4-12)17-8-6-14(29-17)10-18-19(26)24-21(30-18)23-13-5-7-15(20(27)28)16(25)9-13/h1-10,25H,(H,27,28)(H,23,24,26)
InChIKeyMFLMCJMHKDAUQR-UHFFFAOYSA-N
XLogP4.90
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.90
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

(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135512915
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
2-chloro-4-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135779775
2-chloro-5-[5-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 137034456
2-chloro-5-[5-[[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135538223
4-[5-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 137044130
ethyl 4-[5-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 136844805
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137130294
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135487181
2-(4-chlorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487223
2-chloro-5-[5-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 135980728
2-(4-chlorophenyl)imino-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487116

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (CID 136661705) is 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is O=C1N/C(=N/c2ccc(C(=O)O)c(O)c2)SC1=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The InChIKey is MFLMCJMHKDAUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O5S/c22-12-3-1-11(2-4-12)17-8-6-14(29-17)10-18-19(26)24-21(30-18)23-13-5-7-15(20(27)28)16(25)9-13/h1-10,25H,(H,27,28)(H,23,24,26).
What are the key properties of 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid has a molecular weight of 440.86 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 136661705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).