N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

C29H25N3O4S2 — CID 3741759

About N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 3741759) has the molecular formula C29H25N3O4S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• PubChem CID: 3741759
• Molecular Formula: C29H25N3O4S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.13
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• SMILES: COc1ccc(CN2C(=O)C(=C3C(=O)N(CC(=O)Nc4c(C)cccc4C)c4ccccc43)SC2=S)cc1
• InChI: InChI=1S/C29H25N3O4S2/c1-17-7-6-8-18(2)25(17)30-23(33)16-31-22-10-5-4-9-21(22)24(27(31)34)26-28(35)32(29(37)38-26)15-19-11-13-20(36-3)14-12-19/h4-14H,15-16H2,1-3H3,(H,30,33)
• InChIKey: KZVRUGMJGJLJCS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.07
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-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 3741759) is N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is COc1ccc(CN2C(=O)C(=C3C(=O)N(CC(=O)Nc4c(C)cccc4C)c4ccccc43)SC2=S)cc1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The InChIKey is KZVRUGMJGJLJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S2/c1-17-7-6-8-18(2)25(17)30-23(33)16-31-22-10-5-4-9-21(22)24(27(31)34)26-28(35)32(29(37)38-26)15-19-11-13-20(36-3)14-12-19/h4-14H,15-16H2,1-3H3,(H,30,33).

What are the key properties of N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 543.67 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[3-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 3741759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).