N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C23H24N2O3S2 — CID 4756845

About N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4756845) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4756845
• Molecular Formula: C23H24N2O3S2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.12
• IUPAC Name: N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: CCc1ccccc1NC(=O)CCCN1C(=O)C(=Cc2cccc(OC)c2)SC1=S
• InChI: InChI=1S/C23H24N2O3S2/c1-3-17-9-4-5-11-19(17)24-21(26)12-7-13-25-22(27)20(30-23(25)29)15-16-8-6-10-18(14-16)28-2/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,24,26)
• InChIKey: FWSDWWAQCSAFRY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	4.88
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 N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4756845) is N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CCc1ccccc1NC(=O)CCCN1C(=O)C(=Cc2cccc(OC)c2)SC1=S.

What is the InChIKey of N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is FWSDWWAQCSAFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-3-17-9-4-5-11-19(17)24-21(26)12-7-13-25-22(27)20(30-23(25)29)15-16-8-6-10-18(14-16)28-2/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,24,26).

What are the key properties of N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 440.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4756845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).