2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C26H18ClN3O3S2 — CID 23905607

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

2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 23905607) has the molecular formula C26H18ClN3O3S2 and a molecular weight of 520.04 g/mol. Its IUPAC name is 2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 23905607
• Molecular Formula: C26H18ClN3O3S2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.05
• IUPAC Name: 2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: Cc1ccc(CN2C(=O)C(=C3SC(=S)N(NC(=O)c4ccccc4Cl)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C26H18ClN3O3S2/c1-15-10-12-16(13-11-15)14-29-20-9-5-3-7-18(20)21(24(29)32)22-25(33)30(26(34)35-22)28-23(31)17-6-2-4-8-19(17)27/h2-13H,14H2,1H3,(H,28,31)
• InChIKey: XQNNWYRWSFAGTP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	5.11
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 2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 23905607) is 2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(CN2C(=O)C(=C3SC(=S)N(NC(=O)c4ccccc4Cl)C3=O)c3ccccc32)cc1.

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

The InChIKey is XQNNWYRWSFAGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3S2/c1-15-10-12-16(13-11-15)14-29-20-9-5-3-7-18(20)21(24(29)32)22-25(33)30(26(34)35-22)28-23(31)17-6-2-4-8-19(17)27/h2-13H,14H2,1H3,(H,28,31).

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

2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 520.04 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 23905607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).