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

C18H17N3OS2 — CID 40722890

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

(5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40722890) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 40722890
• Molecular Formula: C18H17N3OS2
• Molecular Weight: 355.49 g/mol
• Exact Mass: 355.08
• IUPAC Name: (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2C)SC1=S
• InChI: InChI=1S/C18H17N3OS2/c1-4-10-20-17(22)16(24-18(20)23)11-15-12(2)19-21(13(15)3)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3/b16-11-
• InChIKey: WSSPXAQPCWANMT-WJDWOHSUSA-N
• XLogP: 3.88
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40722890) is (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2C)SC1=S.

What is the InChIKey of (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WSSPXAQPCWANMT-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-4-10-20-17(22)16(24-18(20)23)11-15-12(2)19-21(13(15)3)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3/b16-11-.

What are the key properties of (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 355.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40722890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).