methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate

C22H18N2O6S2 — CID 19168276

About methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate

methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate (PubChem CID 19168276) has the molecular formula C22H18N2O6S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
• PubChem CID: 19168276
• Molecular Formula: C22H18N2O6S2
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.06
• IUPAC Name: methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
• SMILES: COC(=O)CN1C(=O)/C(=C2\SC(=S)N(c3cc(OC)ccc3OC)C2=O)c2ccccc21
• InChI: InChI=1S/C22H18N2O6S2/c1-28-12-8-9-16(29-2)15(10-12)24-21(27)19(32-22(24)31)18-13-6-4-5-7-14(13)23(20(18)26)11-17(25)30-3/h4-10H,11H2,1-3H3/b19-18-
• InChIKey: UXINXEGIBLQDNO-HNENSFHCSA-N
• XLogP: 3.00
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate?

The IUPAC name of methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate (CID 19168276) is methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate is COC(=O)CN1C(=O)/C(=C2\SC(=S)N(c3cc(OC)ccc3OC)C2=O)c2ccccc21.

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

The InChIKey is UXINXEGIBLQDNO-HNENSFHCSA-N. The full InChI is InChI=1S/C22H18N2O6S2/c1-28-12-8-9-16(29-2)15(10-12)24-21(27)19(32-22(24)31)18-13-6-4-5-7-14(13)23(20(18)26)11-17(25)30-3/h4-10H,11H2,1-3H3/b19-18-.

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

methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate has a molecular weight of 470.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3Z)-3-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 19168276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).