2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C22H23N5O5S — CID 153327113

IUPAC2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CC1SC(=NN=Cc2ccc(O)c(O)c2O)NC1=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H23N5O5S/c28-16-8-3-13(19(30)20(16)31)12-23-26-22-25-21(32)17(33-22)11-18(29)24-14-4-6-15(7-5-14)27-9-1-2-10-27/h3-8,12,17,28,30-31H,1-2,9-11H2,(H,24,29)(H,25,26,32)
InChIKeyZKGOJGHXVRXVRP-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 153327113) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID153327113
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CC1SC(=NN=Cc2ccc(O)c(O)c2O)NC1=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H23N5O5S/c28-16-8-3-13(19(30)20(16)31)12-23-26-22-25-21(32)17(33-22)11-18(29)24-14-4-6-15(7-5-14)27-9-1-2-10-27/h3-8,12,17,28,30-31H,1-2,9-11H2,(H,24,29)(H,25,26,32)
InChIKeyZKGOJGHXVRXVRP-UHFFFAOYSA-N
XLogP2.35
TPSA146.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 137291856
2-[(2E)-2-(formylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 170012627
2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135752308
2-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135525821
2-[(Z)-[(E)-[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoate
CID 135852079
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[(2E)-2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135645865
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172975338
4-[[2-[(2E)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135599492
2-[(2Z,5S)-4-oxo-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 136719061
6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135770135
2-[2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 137221024

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 153327113) is 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(CC1SC(=NN=Cc2ccc(O)c(O)c2O)NC1=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is ZKGOJGHXVRXVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S/c28-16-8-3-13(19(30)20(16)31)12-23-26-22-25-21(32)17(33-22)11-18(29)24-14-4-6-15(7-5-14)27-9-1-2-10-27/h3-8,12,17,28,30-31H,1-2,9-11H2,(H,24,29)(H,25,26,32).
What are the key properties of 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 469.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 153327113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).