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

C26H21N3OS2 — CID 2139972

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

(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2139972) has the molecular formula C26H21N3OS2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2139972
• Molecular Formula: C26H21N3OS2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.11
• IUPAC Name: (5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S
• InChI: InChI=1S/C26H21N3OS2/c1-2-14-28-25(30)23(32-26(28)31)16-21-17-29(22-10-4-3-5-11-22)27-24(21)20-13-12-18-8-6-7-9-19(18)15-20/h3-13,15-17H,2,14H2,1H3/b23-16-
• InChIKey: HJRHRPRCQSEUSK-KQWNVCNZSA-N
• XLogP: 6.30
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	6.30
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': '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-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2139972) is (5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3ccccc3c2)SC1=S.

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

The InChIKey is HJRHRPRCQSEUSK-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H21N3OS2/c1-2-14-28-25(30)23(32-26(28)31)16-21-17-29(22-10-4-3-5-11-22)27-24(21)20-13-12-18-8-6-7-9-19(18)15-20/h3-13,15-17H,2,14H2,1H3/b23-16-.

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

(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.61 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2139972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).