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

C23H16ClN3OS2 — CID 127050472

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

(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 127050472) has the molecular formula C23H16ClN3OS2 and a molecular weight of 449.99 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 127050472
• Molecular Formula: C23H16ClN3OS2
• Molecular Weight: 449.99 g/mol
• Exact Mass: 449.04
• IUPAC Name: (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: O=C1NC(=S)/C(=C/N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C23H16ClN3OS2/c24-18-9-7-15(8-10-18)20-12-19(17-6-5-14-3-1-2-4-16(14)11-17)26-27(20)13-21-22(29)25-23(28)30-21/h1-11,13,20H,12H2,(H,25,28,29)/b21-13-
• InChIKey: HLKRZUCIUFKSEY-BKUYFWCQSA-N
• XLogP: 6.27
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.99
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 127050472) is (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

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

The canonical SMILES for (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1NC(=S)/C(=C/N2N=C(c3ccc4ccccc4c3)CC2c2ccc(Cl)cc2)S1.

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

The InChIKey is HLKRZUCIUFKSEY-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H16ClN3OS2/c24-18-9-7-15(8-10-18)20-12-19(17-6-5-14-3-1-2-4-16(14)11-17)26-27(20)13-21-22(29)25-23(28)30-21/h1-11,13,20H,12H2,(H,25,28,29)/b21-13-.

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

(5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 449.99 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 127050472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).