methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate

C20H19N3O9S4 — CID 91045985

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

methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 91045985) has the molecular formula C20H19N3O9S4 and a molecular weight of 573.65 g/mol. Its IUPAC name is methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 91045985
• Molecular Formula: C20H19N3O9S4
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.00
• IUPAC Name: methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC=c1s/c(=c2\sc(=C3SC(=S)N(CC(=O)OC)C3=O)n(CC(=O)OC)c2=O)n(CC(=O)OC)c1=O
• InChI: InChI=1S/C20H19N3O9S4/c1-5-9-15(27)21(6-10(24)30-2)18(34-9)13-16(28)22(7-11(25)31-3)19(35-13)14-17(29)23(20(33)36-14)8-12(26)32-4/h5H,6-8H2,1-4H3/b9-5?,18-13-,19-14?
• InChIKey: KQGKXOLMPIDIRR-PXHONEESSA-N
• XLogP: -1.29
• TPSA: 143.21 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate (CID 91045985) is methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate is CC=c1s/c(=c2\sc(=C3SC(=S)N(CC(=O)OC)C3=O)n(CC(=O)OC)c2=O)n(CC(=O)OC)c1=O.

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

The InChIKey is KQGKXOLMPIDIRR-PXHONEESSA-N. The full InChI is InChI=1S/C20H19N3O9S4/c1-5-9-15(27)21(6-10(24)30-2)18(34-9)13-16(28)22(7-11(25)31-3)19(35-13)14-17(29)23(20(33)36-14)8-12(26)32-4/h5H,6-8H2,1-4H3/b9-5?,18-13-,19-14?.

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

methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 573.65 g/mol, XLogP of -1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2Z)-5-ethylidene-2-[3-(2-methoxy-2-oxoethyl)-2-[3-(2-methoxy-2-oxoethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 91045985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).