N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide

C23H23N3O7S — CID 3368261

IUPACN'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide
SMILESCOc1ccc(C=C2SC(=O)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1OC
InChIInChI=1S/C23H23N3O7S/c1-32-17-10-9-14(12-18(17)33-2)13-19-22(30)26(23(31)34-19)11-5-8-20(28)24-25-21(29)15-6-3-4-7-16(15)27/h3-4,6-7,9-10,12-13,27H,5,8,11H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyGHXAGYUBJJHEAX-UHFFFAOYSA-N
MW485.52 g/mol
LogP2.69
Rot. Bonds8

About N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide

N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide (PubChem CID 3368261) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide
PubChem CID3368261
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC NameN'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide
SMILESCOc1ccc(C=C2SC(=O)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1OC
InChIInChI=1S/C23H23N3O7S/c1-32-17-10-9-14(12-18(17)33-2)13-19-22(30)26(23(31)34-19)11-5-8-20(28)24-25-21(29)15-6-3-4-7-16(15)27/h3-4,6-7,9-10,12-13,27H,5,8,11H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyGHXAGYUBJJHEAX-UHFFFAOYSA-N
XLogP2.69
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6202881
4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide
CID 4758369
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide
CID 4759258
(5Z)-3-butyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6528565
6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]hexanehydrazide
CID 6203699
N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-methoxyphenoxy)propanamide
CID 4833293
3-chloro-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6202877
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126129262
4-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)butanamide
CID 2269168
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
2-hydroxy-N'-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]benzohydrazide
CID 59321648

Frequently Asked Questions

What is the IUPAC name of N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide?
The IUPAC name of N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide (CID 3368261) is N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide.
What is the SMILES notation for N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide?
The canonical SMILES for N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide is COc1ccc(C=C2SC(=O)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)cc1OC.
What is the InChIKey of N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide?
The InChIKey is GHXAGYUBJJHEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-32-17-10-9-14(12-18(17)33-2)13-19-22(30)26(23(31)34-19)11-5-8-20(28)24-25-21(29)15-6-3-4-7-16(15)27/h3-4,6-7,9-10,12-13,27H,5,8,11H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide?
N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide has a molecular weight of 485.52 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 3368261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).