N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C20H15FN2O4S2 — CID 6202135

About N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6202135) has the molecular formula C20H15FN2O4S2 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 6202135
• Molecular Formula: C20H15FN2O4S2
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.05
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H15FN2O4S2/c21-14-4-2-1-3-12(14)9-17-19(25)23(20(28)29-17)8-7-18(24)22-13-5-6-15-16(10-13)27-11-26-15/h1-6,9-10H,7-8,11H2,(H,22,24)/b17-9-
• InChIKey: NHKCQLDGAMRPSJ-MFOYZWKCSA-N
• XLogP: 3.78
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
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 N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6202135) is N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is NHKCQLDGAMRPSJ-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15FN2O4S2/c21-14-4-2-1-3-12(14)9-17-19(25)23(20(28)29-17)8-7-18(24)22-13-5-6-15-16(10-13)27-11-26-15/h1-6,9-10H,7-8,11H2,(H,22,24)/b17-9-.

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

N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 430.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6202135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).