N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C23H22N2O2S2 — CID 6204514

About N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6204514) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 6204514
• Molecular Formula: C23H22N2O2S2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.11
• IUPAC Name: N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: Cc1cccc(NC(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)c1C
• InChI: InChI=1S/C23H22N2O2S2/c1-16-8-6-12-19(17(16)2)24-21(26)14-15-25-22(27)20(29-23(25)28)13-7-11-18-9-4-3-5-10-18/h3-13H,14-15H2,1-2H3,(H,24,26)/b11-7+,20-13-
• InChIKey: DWIITMRJPYEVGR-KZBAPLJJSA-N
• XLogP: 5.09
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6204514) is N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is Cc1cccc(NC(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is DWIITMRJPYEVGR-KZBAPLJJSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-16-8-6-12-19(17(16)2)24-21(26)14-15-25-22(27)20(29-23(25)28)13-7-11-18-9-4-3-5-10-18/h3-13H,14-15H2,1-2H3,(H,24,26)/b11-7+,20-13-.

What are the key properties of N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 422.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6204514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).