4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C21H11ClNO5S- — CID 2256450

IUPAC4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESO=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1
InChIInChI=1S/C21H12ClNO5S/c22-14-5-7-15(8-6-14)23-19(24)18(29-21(23)27)11-16-9-10-17(28-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)/p-1/b18-11-
InChIKeyLFURLKLYMADWAL-WQRHYEAKSA-M
MW424.84 g/mol
LogP4.20
Rot. Bonds4

About 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2256450) has the molecular formula C21H11ClNO5S- and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID2256450
Molecular FormulaC21H11ClNO5S-
Molecular Weight424.84 g/mol
Exact Mass424.01
IUPAC Name4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
SMILESO=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1
InChIInChI=1S/C21H12ClNO5S/c22-14-5-7-15(8-6-14)23-19(24)18(29-21(23)27)11-16-9-10-17(28-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)/p-1/b18-11-
InChIKeyLFURLKLYMADWAL-WQRHYEAKSA-M
XLogP4.20
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6022754
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18809409
(5E)-3-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871981
4-[(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2178846
4-chloro-N-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126349388
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837393
3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 5059300
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126130635
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351730
4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2859830
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126216204

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 2256450) is 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1.
What is the InChIKey of 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is LFURLKLYMADWAL-WQRHYEAKSA-M. The full InChI is InChI=1S/C21H12ClNO5S/c22-14-5-7-15(8-6-14)23-19(24)18(29-21(23)27)11-16-9-10-17(28-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)/p-1/b18-11-.
What are the key properties of 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?
4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 424.84 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2256450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).