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

C24H21N3O3S2 — CID 18829935

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

(5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18829935) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is (5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18829935
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: (5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)SC1=S
• InChI: InChI=1S/C24H21N3O3S2/c1-2-3-11-26-23(28)21(32-24(26)31)13-17-14-27(18-7-5-4-6-8-18)25-22(17)16-9-10-19-20(12-16)30-15-29-19/h4-10,12-14H,2-3,11,15H2,1H3/b21-13-
• InChIKey: PZNGONSPTKQYIZ-BKUYFWCQSA-N
• XLogP: 5.27
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18829935) is (5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)SC1=S.

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

The InChIKey is PZNGONSPTKQYIZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-2-3-11-26-23(28)21(32-24(26)31)13-17-14-27(18-7-5-4-6-8-18)25-22(17)16-9-10-19-20(12-16)30-15-29-19/h4-10,12-14H,2-3,11,15H2,1H3/b21-13-.

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

(5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 463.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18829935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).