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

C30H27N3O5S2 — CID 6242801

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

2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 6242801) has the molecular formula C30H27N3O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 6242801
• Molecular Formula: C30H27N3O5S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.14
• IUPAC Name: 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide
• SMILES: COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4C)c4ccccc43)SC2=S)cc1OC
• InChI: InChI=1S/C30H27N3O5S2/c1-18-8-4-6-10-21(18)31-25(34)17-33-22-11-7-5-9-20(22)26(28(33)35)27-29(36)32(30(39)40-27)15-14-19-12-13-23(37-2)24(16-19)38-3/h4-13,16H,14-15,17H2,1-3H3,(H,31,34)/b27-26-
• InChIKey: WDWHUWLXZZUMHZ-RQZHXJHFSA-N
• XLogP: 4.81
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.81
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 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide (CID 6242801) is 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide is COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4C)c4ccccc43)SC2=S)cc1OC.

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

The InChIKey is WDWHUWLXZZUMHZ-RQZHXJHFSA-N. The full InChI is InChI=1S/C30H27N3O5S2/c1-18-8-4-6-10-21(18)31-25(34)17-33-22-11-7-5-9-20(22)26(28(33)35)27-29(36)32(30(39)40-27)15-14-19-12-13-23(37-2)24(16-19)38-3/h4-13,16H,14-15,17H2,1-3H3,(H,31,34)/b27-26-.

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

2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 573.70 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 6242801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).