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

C16H14N2O4S2 — CID 1404766

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

methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 1404766) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 1404766
• Molecular Formula: C16H14N2O4S2
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.04
• IUPAC Name: methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: CCN1C(=O)C(=C2SC(=S)N(CC(=O)OC)C2=O)c2ccccc21
• InChI: InChI=1S/C16H14N2O4S2/c1-3-17-10-7-5-4-6-9(10)12(14(17)20)13-15(21)18(16(23)24-13)8-11(19)22-2/h4-7H,3,8H2,1-2H3
• InChIKey: ARDCVMGFPKMCDD-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 1404766) is methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCN1C(=O)C(=C2SC(=S)N(CC(=O)OC)C2=O)c2ccccc21.

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

The InChIKey is ARDCVMGFPKMCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-3-17-10-7-5-4-6-9(10)12(14(17)20)13-15(21)18(16(23)24-13)8-11(19)22-2/h4-7H,3,8H2,1-2H3.

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

methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 362.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1404766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).