(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H16N2O3S2 — CID 143654881

About (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 143654881) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 143654881
• Molecular Formula: C21H16N2O3S2
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.06
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/Cc2c[nH]c3ccccc23)SC(=S)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16N2O3S2/c24-20-19(8-6-14-10-22-16-4-2-1-3-15(14)16)28-21(27)23(20)11-13-5-7-17-18(9-13)26-12-25-17/h1-5,7-10,22H,6,11-12H2/b19-8-
• InChIKey: SFUIBDGKJGHAHF-UWVJOHFNSA-N
• XLogP: 4.38
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.50
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 143654881) is (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/Cc2c[nH]c3ccccc23)SC(=S)N1Cc1ccc2c(c1)OCO2.

What is the InChIKey of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SFUIBDGKJGHAHF-UWVJOHFNSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c24-20-19(8-6-14-10-22-16-4-2-1-3-15(14)16)28-21(27)23(20)11-13-5-7-17-18(9-13)26-12-25-17/h1-5,7-10,22H,6,11-12H2/b19-8-.

What are the key properties of (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.50 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 143654881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).