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

C16H15N3OS2 — CID 6220765

IUPAC(5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cn1
InChIInChI=1S/C16H15N3OS2/c1-2-18-10-13(9-17-18)8-14-15(20)19(16(21)22-14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b14-8-
InChIKeyVPIFJPHYWKLJCM-ZSOIEALJSA-N
MW329.45 g/mol
LogP3.30
Rot. Bonds4

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

(5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6220765) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6220765
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name(5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCn1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cn1
InChIInChI=1S/C16H15N3OS2/c1-2-18-10-13(9-17-18)8-14-15(20)19(16(21)22-14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b14-8-
InChIKeyVPIFJPHYWKLJCM-ZSOIEALJSA-N
XLogP3.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
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'}

Analyze (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6220765) is (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCn1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cn1.
What is the InChIKey of (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VPIFJPHYWKLJCM-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-2-18-10-13(9-17-18)8-14-15(20)19(16(21)22-14)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3/b14-8-.
What are the key properties of (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(1-ethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6220765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).