(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H18ClN3O2S — CID 18809475

IUPAC(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H18ClN3O2S/c27-21-13-11-19(12-14-21)24-20(17-30(28-24)22-9-5-2-6-10-22)15-23-25(31)29(26(32)33-23)16-18-7-3-1-4-8-18/h1-15,17H,16H2/b23-15-
InChIKeySWRUSCWZHPCHQH-HAHDFKILSA-N
MW471.97 g/mol
LogP6.43
Rot. Bonds5

About (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18809475) has the molecular formula C26H18ClN3O2S and a molecular weight of 471.97 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18809475
Molecular FormulaC26H18ClN3O2S
Molecular Weight471.97 g/mol
Exact Mass471.08
IUPAC Name(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C26H18ClN3O2S/c27-21-13-11-19(12-14-21)24-20(17-30(28-24)22-9-5-2-6-10-22)15-23-25(31)29(26(32)33-23)16-18-7-3-1-4-8-18/h1-15,17H,16H2/b23-15-
InChIKeySWRUSCWZHPCHQH-HAHDFKILSA-N
XLogP6.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18809475) is (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SWRUSCWZHPCHQH-HAHDFKILSA-N. The full InChI is InChI=1S/C26H18ClN3O2S/c27-21-13-11-19(12-14-21)24-20(17-30(28-24)22-9-5-2-6-10-22)15-23-25(31)29(26(32)33-23)16-18-7-3-1-4-8-18/h1-15,17H,16H2/b23-15-.
What are the key properties of (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 471.97 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18809475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).