4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

C22H19ClN2O6S — CID 2361547

IUPAC4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESCOc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C22H19ClN2O6S/c1-31-15-7-4-13(5-8-15)11-18-20(27)25(22(30)32-18)10-2-3-19(26)24-17-12-14(23)6-9-16(17)21(28)29/h4-9,11-12H,2-3,10H2,1H3,(H,24,26)(H,28,29)/b18-11-
InChIKeyFPZVCNWXHQYYEU-WQRHYEAKSA-N
MW474.92 g/mol
LogP4.50
Rot. Bonds8

About 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (PubChem CID 2361547) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
PubChem CID2361547
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESCOc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C22H19ClN2O6S/c1-31-15-7-4-13(5-8-15)11-18-20(27)25(22(30)32-18)10-2-3-19(26)24-17-12-14(23)6-9-16(17)21(28)29/h4-9,11-12H,2-3,10H2,1H3,(H,24,26)(H,28,29)/b18-11-
InChIKeyFPZVCNWXHQYYEU-WQRHYEAKSA-N
XLogP4.50
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.50
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (CID 2361547) is 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The InChIKey is FPZVCNWXHQYYEU-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c1-31-15-7-4-13(5-8-15)11-18-20(27)25(22(30)32-18)10-2-3-19(26)24-17-12-14(23)6-9-16(17)21(28)29/h4-9,11-12H,2-3,10H2,1H3,(H,24,26)(H,28,29)/b18-11-.
What are the key properties of 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid has a molecular weight of 474.92 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is sourced from PubChem (CID 2361547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).