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

C26H17Cl2N3O3S2 — CID 3869774

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

N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 3869774) has the molecular formula C26H17Cl2N3O3S2 and a molecular weight of 554.48 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• PubChem CID: 3869774
• Molecular Formula: C26H17Cl2N3O3S2
• Molecular Weight: 554.48 g/mol
• Exact Mass: 553.01
• IUPAC Name: N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• SMILES: O=C(CN1C(=O)C(=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C26H17Cl2N3O3S2/c27-16-9-11-17(12-10-16)29-21(32)14-30-20-8-4-2-6-18(20)22(24(30)33)23-25(34)31(26(35)36-23)13-15-5-1-3-7-19(15)28/h1-12H,13-14H2,(H,29,32)
• InChIKey: ZEWNXBMSLHNMLB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	5.75
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-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 3869774) is N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is O=C(CN1C(=O)C(=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21)Nc1ccc(Cl)cc1.

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

The InChIKey is ZEWNXBMSLHNMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N3O3S2/c27-16-9-11-17(12-10-16)29-21(32)14-30-20-8-4-2-6-18(20)22(24(30)33)23-25(34)31(26(35)36-23)13-15-5-1-3-7-19(15)28/h1-12H,13-14H2,(H,29,32).

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

N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 554.48 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[3-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 3869774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).