sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione

C22H19ClN3NaO2S — CID 23703091

IUPACsodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione
SMILESCCCC[c-]1c(=O)n(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.[Na+]
InChIInChI=1S/C22H19ClN3O2S.Na/c1-2-3-9-18-20(27)25(17-7-5-4-6-8-17)26(21(18)28)22-24-19(14-29-22)15-10-12-16(23)13-11-15;/h4-8,10-14H,2-3,9H2,1H3;/q-1;+1
InChIKeyUOZNAPWZLQDZFR-UHFFFAOYSA-N
MW447.92 g/mol
LogP1.83
Rot. Bonds6

About sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione

sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione (PubChem CID 23703091) has the molecular formula C22H19ClN3NaO2S and a molecular weight of 447.92 g/mol. Its IUPAC name is sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione.

Molecular Properties

Compound Namesodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione
PubChem CID23703091
Molecular FormulaC22H19ClN3NaO2S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Namesodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione
SMILESCCCC[c-]1c(=O)n(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.[Na+]
InChIInChI=1S/C22H19ClN3O2S.Na/c1-2-3-9-18-20(27)25(17-7-5-4-6-8-17)26(21(18)28)22-24-19(14-29-22)15-10-12-16(23)13-11-15;/h4-8,10-14H,2-3,9H2,1H3;/q-1;+1
InChIKeyUOZNAPWZLQDZFR-UHFFFAOYSA-N
XLogP1.83
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione?
The IUPAC name of sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione (CID 23703091) is sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione.
What is the SMILES notation for sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione?
The canonical SMILES for sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione is CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.[Na+].
What is the InChIKey of sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione?
The InChIKey is UOZNAPWZLQDZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN3O2S.Na/c1-2-3-9-18-20(27)25(17-7-5-4-6-8-17)26(21(18)28)22-24-19(14-29-22)15-10-12-16(23)13-11-15;/h4-8,10-14H,2-3,9H2,1H3;/q-1;+1.
What are the key properties of sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione?
sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione has a molecular weight of 447.92 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-butyl-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazolidin-4-ide-3,5-dione is sourced from PubChem (CID 23703091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).