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

C16H12ClN3O2S — CID 162649166

IUPAC5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(/N=N/c3ccc(Cl)cc3)cc2)S1
InChIInChI=1S/C16H12ClN3O2S/c17-11-3-7-13(8-4-11)20-19-12-5-1-10(2-6-12)9-14-15(21)18-16(22)23-14/h1-8,14H,9H2,(H,18,21,22)/b20-19+
InChIKeyPFWSOEMDHXPDQV-FMQUCBEESA-N
MW345.81 g/mol
LogP4.65
Rot. Bonds4

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

5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 162649166) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID162649166
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(/N=N/c3ccc(Cl)cc3)cc2)S1
InChIInChI=1S/C16H12ClN3O2S/c17-11-3-7-13(8-4-11)20-19-12-5-1-10(2-6-12)9-14-15(21)18-16(22)23-14/h1-8,14H,9H2,(H,18,21,22)/b20-19+
InChIKeyPFWSOEMDHXPDQV-FMQUCBEESA-N
XLogP4.65
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.65
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-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 162649166) is 5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(/N=N/c3ccc(Cl)cc3)cc2)S1.
What is the InChIKey of 5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PFWSOEMDHXPDQV-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-11-3-7-13(8-4-11)20-19-12-5-1-10(2-6-12)9-14-15(21)18-16(22)23-14/h1-8,14H,9H2,(H,18,21,22)/b20-19+.
What are the key properties of 5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 345.81 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-chlorophenyl)diazenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162649166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).