(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C22H17N3O2S — CID 46233219

IUPAC(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O
InChIInChI=1S/C22H17N3O2S/c1-2-13-24-21(26)19(28-22(24)27)14-17-15-25(18-11-7-4-8-12-18)23-20(17)16-9-5-3-6-10-16/h2-12,14-15H,1,13H2/b19-14-
InChIKeyXIMDLOFBUCPDGS-RGEXLXHISA-N
MW387.46 g/mol
LogP4.76
Rot. Bonds5

About (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 46233219) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID46233219
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O
InChIInChI=1S/C22H17N3O2S/c1-2-13-24-21(26)19(28-22(24)27)14-17-15-25(18-11-7-4-8-12-18)23-20(17)16-9-5-3-6-10-16/h2-12,14-15H,1,13H2/b19-14-
InChIKeyXIMDLOFBUCPDGS-RGEXLXHISA-N
XLogP4.76
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 46233219) is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is XIMDLOFBUCPDGS-RGEXLXHISA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-2-13-24-21(26)19(28-22(24)27)14-17-15-25(18-11-7-4-8-12-18)23-20(17)16-9-5-3-6-10-16/h2-12,14-15H,1,13H2/b19-14-.
What are the key properties of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 387.46 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46233219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).