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

C28H31N3O3S2 — CID 41011034

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

2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 41011034) has the molecular formula C28H31N3O3S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 41011034
• Molecular Formula: C28H31N3O3S2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S
• InChI: InChI=1S/C28H31N3O3S2/c1-4-6-11-19(5-2)16-31-27(34)25(36-28(31)35)24-21-13-7-8-14-22(21)30(26(24)33)17-23(32)29-20-12-9-10-18(3)15-20/h7-10,12-15,19H,4-6,11,16-17H2,1-3H3,(H,29,32)/b25-24-/t19-/m1/s1
• InChIKey: WICSQQWBWCIPBO-KRXRYSOXSA-N
• XLogP: 5.77
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	5.77
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-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide (CID 41011034) is 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide is CCCC[C@@H](CC)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S.

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

The InChIKey is WICSQQWBWCIPBO-KRXRYSOXSA-N. The full InChI is InChI=1S/C28H31N3O3S2/c1-4-6-11-19(5-2)16-31-27(34)25(36-28(31)35)24-21-13-7-8-14-22(21)30(26(24)33)17-23(32)29-20-12-9-10-18(3)15-20/h7-10,12-15,19H,4-6,11,16-17H2,1-3H3,(H,29,32)/b25-24-/t19-/m1/s1.

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

2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 521.71 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[3-[(2R)-2-ethylhexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 41011034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).