N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H17N3O7S — CID 126358769

IUPACN-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1
InChIInChI=1S/C21H17N3O7S/c1-11-3-12(2)5-14(4-11)22-19(25)9-23-20(26)18(32-21(23)27)7-13-6-16-17(31-10-30-16)8-15(13)24(28)29/h3-8H,9-10H2,1-2H3,(H,22,25)/b18-7-
InChIKeyHMHSBMPHUUXODQ-WSVATBPTSA-N
MW455.45 g/mol
LogP3.62
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126358769) has the molecular formula C21H17N3O7S and a molecular weight of 455.45 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126358769
Molecular FormulaC21H17N3O7S
Molecular Weight455.45 g/mol
Exact Mass455.08
IUPAC NameN-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1
InChIInChI=1S/C21H17N3O7S/c1-11-3-12(2)5-14(4-11)22-19(25)9-23-20(26)18(32-21(23)27)7-13-6-16-17(31-10-30-16)8-15(13)24(28)29/h3-8H,9-10H2,1-2H3,(H,22,25)/b18-7-
InChIKeyHMHSBMPHUUXODQ-WSVATBPTSA-N
XLogP3.62
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide 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

N-(3-chloro-4-methoxyphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126361344
propyl 2-chloro-5-[[2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126362764
N-(4-methylphenyl)-2-[(4Z)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126024896
N-(3,4-dimethylphenyl)-2-[5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1312857
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 2288127
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126160185
(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126355936
N-(1,3-benzodioxol-5-yl)-2-[(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172849
2-[(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126236099
2-[(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126113399
N-(3,5-dimethylphenyl)-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126365877
2-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126279562

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126358769) is N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is HMHSBMPHUUXODQ-WSVATBPTSA-N. The full InChI is InChI=1S/C21H17N3O7S/c1-11-3-12(2)5-14(4-11)22-19(25)9-23-20(26)18(32-21(23)27)7-13-6-16-17(31-10-30-16)8-15(13)24(28)29/h3-8H,9-10H2,1-2H3,(H,22,25)/b18-7-.
What are the key properties of N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 455.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126358769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).