N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C25H21N3O2S3 — CID 6387960

About N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6387960) has the molecular formula C25H21N3O2S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 6387960
• Molecular Formula: C25H21N3O2S3
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.08
• IUPAC Name: N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cc1ccc(Cc2cnc(NC(=O)CN3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)s2)cc1
• InChI: InChI=1S/C25H21N3O2S3/c1-17-10-12-19(13-11-17)14-20-15-26-24(32-20)27-22(29)16-28-23(30)21(33-25(28)31)9-5-8-18-6-3-2-4-7-18/h2-13,15H,14,16H2,1H3,(H,26,27,29)/b8-5+,21-9-
• InChIKey: UYMVASYSLSREHG-IITPSFRQSA-N
• XLogP: 5.44
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.44
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-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 6387960) is N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is Cc1ccc(Cc2cnc(NC(=O)CN3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)s2)cc1.

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

The InChIKey is UYMVASYSLSREHG-IITPSFRQSA-N. The full InChI is InChI=1S/C25H21N3O2S3/c1-17-10-12-19(13-11-17)14-20-15-26-24(32-20)27-22(29)16-28-23(30)21(33-25(28)31)9-5-8-18-6-3-2-4-7-18/h2-13,15H,14,16H2,1H3,(H,26,27,29)/b8-5+,21-9-.

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

N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 491.66 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6387960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).