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

C20H15N3O3S — CID 6196236

IUPAC(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C20H15N3O3S/c1-26-16-9-7-13(8-10-16)18-14(11-17-19(24)21-20(25)27-17)12-23(22-18)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,24,25)/b17-11-
InChIKeyWTDXZCNEJVVFAH-BOPFTXTBSA-N
MW377.43 g/mol
LogP3.87
Rot. Bonds4

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

(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6196236) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6196236
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C20H15N3O3S/c1-26-16-9-7-13(8-10-16)18-14(11-17-19(24)21-20(25)27-17)12-23(22-18)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,24,25)/b17-11-
InChIKeyWTDXZCNEJVVFAH-BOPFTXTBSA-N
XLogP3.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
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)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 6196236) is (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)NC2=O)cc1.
What is the InChIKey of (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WTDXZCNEJVVFAH-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-26-16-9-7-13(8-10-16)18-14(11-17-19(24)21-20(25)27-17)12-23(22-18)15-5-3-2-4-6-15/h2-12H,1H3,(H,21,24,25)/b17-11-.
What are the key properties of (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 377.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6196236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).