3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C24H26N4O4S — CID 171132076

IUPAC3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc(C=C2SC(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H26N4O4S/c1-17(2)19-5-3-18(4-6-19)15-22-23(29)27(24(30)33-22)16-25-11-13-26(14-12-25)20-7-9-21(10-8-20)28(31)32/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyOVGSVUHRUYTZFI-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.53
Rot. Bonds6

About 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 171132076) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID171132076
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)c1ccc(C=C2SC(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1
InChIInChI=1S/C24H26N4O4S/c1-17(2)19-5-3-18(4-6-19)15-22-23(29)27(24(30)33-22)16-25-11-13-26(14-12-25)20-7-9-21(10-8-20)28(31)32/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyOVGSVUHRUYTZFI-UHFFFAOYSA-N
XLogP4.53
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126350234
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 16648576
(5E)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201159
(5Z)-5-[(4-propan-2-ylphenyl)methylidene]-3-(pyrrolidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202035
(5Z)-3-(morpholin-4-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271882
3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5214080
(5E)-3-(cyclohexylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154797
2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16797909
(2Z)-2-[(4-methylphenyl)methylidene]-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 46372601
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
(5Z)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 22305068
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 171132076) is 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CC(C)c1ccc(C=C2SC(=O)N(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1.
What is the InChIKey of 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OVGSVUHRUYTZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-17(2)19-5-3-18(4-6-19)15-22-23(29)27(24(30)33-22)16-25-11-13-26(14-12-25)20-7-9-21(10-8-20)28(31)32/h3-10,15,17H,11-14,16H2,1-2H3.
What are the key properties of 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 171132076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).