2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide

C17H18Cl2N4O3S — CID 92971582

IUPAC2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)CC1
InChIInChI=1S/C17H18Cl2N4O3S/c1-21-5-7-22(8-6-21)20-15(24)10-23-16(25)14(27-17(23)26)9-11-12(18)3-2-4-13(11)19/h2-4,9H,5-8,10H2,1H3,(H,20,24)/b14-9+
InChIKeyKWCGBXJFGTYYJI-NTEUORMPSA-N
MW429.33 g/mol
LogP2.31
Rot. Bonds4

About 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide

2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide (PubChem CID 92971582) has the molecular formula C17H18Cl2N4O3S and a molecular weight of 429.33 g/mol. Its IUPAC name is 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
PubChem CID92971582
Molecular FormulaC17H18Cl2N4O3S
Molecular Weight429.33 g/mol
Exact Mass428.05
IUPAC Name2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)CC1
InChIInChI=1S/C17H18Cl2N4O3S/c1-21-5-7-22(8-6-21)20-15(24)10-23-16(25)14(27-17(23)26)9-11-12(18)3-2-4-13(11)19/h2-4,9H,5-8,10H2,1H3,(H,20,24)/b14-9+
InChIKeyKWCGBXJFGTYYJI-NTEUORMPSA-N
XLogP2.31
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 53384726
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1373063
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide
CID 53346528
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126354548
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126160112
(5Z)-3-[(2-chloroanilino)methyl]-5-[(2,6-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6263415
ethyl 2-[[2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4168771
propyl 2-chloro-5-[[2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126172305
2-[5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 1382849
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1206074
3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)propanamide
CID 6202158
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184658

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide (CID 92971582) is 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide is CN1CCN(NC(=O)CN2C(=O)S/C(=C/c3c(Cl)cccc3Cl)C2=O)CC1.
What is the InChIKey of 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is KWCGBXJFGTYYJI-NTEUORMPSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3S/c1-21-5-7-22(8-6-21)20-15(24)10-23-16(25)14(27-17(23)26)9-11-12(18)3-2-4-13(11)19/h2-4,9H,5-8,10H2,1H3,(H,20,24)/b14-9+.
What are the key properties of 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide?
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 429.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 92971582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).