5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C23H19N3O2S — CID 162647330

IUPAC5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1-c1ccc(/N=N/c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-15-4-2-3-5-20(15)17-8-12-19(13-9-17)26-25-18-10-6-16(7-11-18)14-21-22(27)24-23(28)29-21/h2-13,21H,14H2,1H3,(H,24,27,28)/b26-25+
InChIKeyOHQAGSOPRWRIQH-OCEACIFDSA-N
MW401.49 g/mol
LogP5.97
Rot. Bonds5

About 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 162647330) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID162647330
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1-c1ccc(/N=N/c2ccc(CC3SC(=O)NC3=O)cc2)cc1
InChIInChI=1S/C23H19N3O2S/c1-15-4-2-3-5-20(15)17-8-12-19(13-9-17)26-25-18-10-6-16(7-11-18)14-21-22(27)24-23(28)29-21/h2-13,21H,14H2,1H3,(H,24,27,28)/b26-25+
InChIKeyOHQAGSOPRWRIQH-OCEACIFDSA-N
XLogP5.97
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 162647330) is 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccccc1-c1ccc(/N=N/c2ccc(CC3SC(=O)NC3=O)cc2)cc1.
What is the InChIKey of 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OHQAGSOPRWRIQH-OCEACIFDSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-15-4-2-3-5-20(15)17-8-12-19(13-9-17)26-25-18-10-6-16(7-11-18)14-21-22(27)24-23(28)29-21/h2-13,21H,14H2,1H3,(H,24,27,28)/b26-25+.
What are the key properties of 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 401.49 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-(2-methylphenyl)phenyl]diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162647330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).