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

C27H21N3O3S — CID 18809491

IUPAC(5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H21N3O3S/c1-33-23-14-12-20(13-15-23)25-21(18-30(28-25)22-10-6-3-7-11-22)16-24-26(31)29(27(32)34-24)17-19-8-4-2-5-9-19/h2-16,18H,17H2,1H3/b24-16-
InChIKeyYNRBAPBSXPDLCG-JLPGSUDCSA-N
MW467.55 g/mol
LogP5.78
Rot. Bonds6

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

(5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18809491) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18809491
Molecular FormulaC27H21N3O3S
Molecular Weight467.55 g/mol
Exact Mass467.13
IUPAC Name(5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H21N3O3S/c1-33-23-14-12-20(13-15-23)25-21(18-30(28-25)22-10-6-3-7-11-22)16-24-26(31)29(27(32)34-24)17-19-8-4-2-5-9-19/h2-16,18H,17H2,1H3/b24-16-
InChIKeyYNRBAPBSXPDLCG-JLPGSUDCSA-N
XLogP5.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18809491) is (5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of (5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YNRBAPBSXPDLCG-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H21N3O3S/c1-33-23-14-12-20(13-15-23)25-21(18-30(28-25)22-10-6-3-7-11-22)16-24-26(31)29(27(32)34-24)17-19-8-4-2-5-9-19/h2-16,18H,17H2,1H3/b24-16-.
What are the key properties of (5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 467.55 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18809491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).