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

C21H19N3O4S — CID 5214080

IUPAC3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(N3CCCC3)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O4S/c25-20-19(13-15-6-8-17(9-7-15)22-10-1-2-11-22)29-21(26)23(20)14-16-4-3-5-18(12-16)24(27)28/h3-9,12-13H,1-2,10-11,14H2
InChIKeyIVDUMQIWSBWBMZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.43
Rot. Bonds5

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

3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 5214080) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID5214080
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(N3CCCC3)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O4S/c25-20-19(13-15-6-8-17(9-7-15)22-10-1-2-11-22)29-21(26)23(20)14-16-4-3-5-18(12-16)24(27)28/h3-9,12-13H,1-2,10-11,14H2
InChIKeyIVDUMQIWSBWBMZ-UHFFFAOYSA-N
XLogP4.43
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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'}

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Related Compounds

(5E)-5-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2289644
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382554
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382559
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6081144
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1317509
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87838274
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1499469
5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2914940
5-[(5-bromofuran-2-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1209015
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2914169

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 5214080) is 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(N3CCCC3)cc2)C(=O)N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IVDUMQIWSBWBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-20-19(13-15-6-8-17(9-7-15)22-10-1-2-11-22)29-21(26)23(20)14-16-4-3-5-18(12-16)24(27)28/h3-9,12-13H,1-2,10-11,14H2.
What are the key properties of 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methyl]-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5214080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).