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

C16H12N2O3S2 — CID 2014789

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

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2014789) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2014789
• Molecular Formula: C16H12N2O3S2
• Molecular Weight: 344.42 g/mol
• Exact Mass: 344.03
• IUPAC Name: (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cn1cccc1/C=C1\SC(=S)N(c2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C16H12N2O3S2/c1-17-6-2-3-10(17)8-14-15(19)18(16(22)23-14)11-4-5-12-13(7-11)21-9-20-12/h2-8H,9H2,1H3/b14-8-
• InChIKey: BQJCTQKNKCNBGJ-ZSOIEALJSA-N
• XLogP: 3.16
• TPSA: 43.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.42
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2014789) is (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cn1cccc1/C=C1\SC(=S)N(c2ccc3c(c2)OCO3)C1=O.

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

The InChIKey is BQJCTQKNKCNBGJ-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c1-17-6-2-3-10(17)8-14-15(19)18(16(22)23-14)11-4-5-12-13(7-11)21-9-20-12/h2-8H,9H2,1H3/b14-8-.

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

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 344.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2014789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).