(5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17N3OS2 — CID 1318489

IUPAC(5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C21H17N3OS2/c1-2-14-8-10-15(11-9-14)19-16(12-18-20(25)22-21(26)27-18)13-24(23-19)17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H,22,25,26)/b18-12-
InChIKeyFCCVFVFNEOWXSY-PDGQHHTCSA-N
MW391.52 g/mol
LogP4.59
Rot. Bonds4

About (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1318489) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1318489
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name(5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)cc1
InChIInChI=1S/C21H17N3OS2/c1-2-14-8-10-15(11-9-14)19-16(12-18-20(25)22-21(26)27-18)13-24(23-19)17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H,22,25,26)/b18-12-
InChIKeyFCCVFVFNEOWXSY-PDGQHHTCSA-N
XLogP4.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1318489) is (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)cc1.
What is the InChIKey of (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FCCVFVFNEOWXSY-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17N3OS2/c1-2-14-8-10-15(11-9-14)19-16(12-18-20(25)22-21(26)27-18)13-24(23-19)17-6-4-3-5-7-17/h3-13H,2H2,1H3,(H,22,25,26)/b18-12-.
What are the key properties of (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 391.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1318489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).