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

C22H23N5O4S — CID 137291856

IUPAC2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CC1S/C(=N/N=C/c2ccc(O)c(O)c2)NC1=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H23N5O4S/c28-17-8-3-14(11-18(17)29)13-23-26-22-25-21(31)19(32-22)12-20(30)24-15-4-6-16(7-5-15)27-9-1-2-10-27/h3-8,11,13,19,28-29H,1-2,9-10,12H2,(H,24,30)(H,25,26,31)/b23-13+
InChIKeyQBBTZDMSMJVKLL-YDZHTSKRSA-N
MW453.52 g/mol
LogP2.65
Rot. Bonds6

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

2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 137291856) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID137291856
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CC1S/C(=N/N=C/c2ccc(O)c(O)c2)NC1=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H23N5O4S/c28-17-8-3-14(11-18(17)29)13-23-26-22-25-21(31)19(32-22)12-20(30)24-15-4-6-16(7-5-15)27-9-1-2-10-27/h3-8,11,13,19,28-29H,1-2,9-10,12H2,(H,24,30)(H,25,26,31)/b23-13+
InChIKeyQBBTZDMSMJVKLL-YDZHTSKRSA-N
XLogP2.65
TPSA126.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-oxo-2-[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 153327113
2-[(2E)-2-(formylhydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 170012627
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135419990
N-(4-chlorophenyl)-2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135892769
2-[(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136772072
2-[2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 137221024
2-[(2Z,5R)-2-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136802949
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-[4-oxo-2-[(E)-(4-pyrrolidin-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172975338
2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135752308
2-[2-[(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135522439
2-[2-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620825
2-[(2E,5R)-2-[(Z)-(4-morpholin-4-ylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135768505

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 137291856) is 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is O=C(CC1S/C(=N/N=C/c2ccc(O)c(O)c2)NC1=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is QBBTZDMSMJVKLL-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H23N5O4S/c28-17-8-3-14(11-18(17)29)13-23-26-22-25-21(31)19(32-22)12-20(30)24-15-4-6-16(7-5-15)27-9-1-2-10-27/h3-8,11,13,19,28-29H,1-2,9-10,12H2,(H,24,30)(H,25,26,31)/b23-13+.
What are the key properties of 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-(3,4-dihydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 137291856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).