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

C29H24ClN3O5S2 — CID 3900462

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

N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (PubChem CID 3900462) has the molecular formula C29H24ClN3O5S2 and a molecular weight of 594.11 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• PubChem CID: 3900462
• Molecular Formula: C29H24ClN3O5S2
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.08
• IUPAC Name: N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide
• SMILES: COc1ccc(CCN2C(=O)C(=C3C(=O)N(CC(=O)Nc4cccc(Cl)c4)c4ccccc43)SC2=S)cc1OC
• InChI: InChI=1S/C29H24ClN3O5S2/c1-37-22-11-10-17(14-23(22)38-2)12-13-32-28(36)26(40-29(32)39)25-20-8-3-4-9-21(20)33(27(25)35)16-24(34)31-19-7-5-6-18(30)15-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,31,34)
• InChIKey: FQGNAJPMWGIPRL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide (CID 3900462) is N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is COc1ccc(CCN2C(=O)C(=C3C(=O)N(CC(=O)Nc4cccc(Cl)c4)c4ccccc43)SC2=S)cc1OC.

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

The InChIKey is FQGNAJPMWGIPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O5S2/c1-37-22-11-10-17(14-23(22)38-2)12-13-32-28(36)26(40-29(32)39)25-20-8-3-4-9-21(20)33(27(25)35)16-24(34)31-19-7-5-6-18(30)15-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,31,34).

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

N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide has a molecular weight of 594.11 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetamide is sourced from PubChem (CID 3900462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).