sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C20H22N3NaO7S5 — CID 59945237

About sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 59945237) has the molecular formula C20H22N3NaO7S5 and a molecular weight of 599.74 g/mol. Its IUPAC name is sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 59945237
• Molecular Formula: C20H22N3NaO7S5
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.00
• IUPAC Name: sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: C=CCn1c(=O)/c(=C/C=C2\SCCN2CCCCS(=O)(=O)O)s/c1=C1\SC(=S)N(CC(=O)[O-])C1=O.[Na+]
• InChI: InChI=1S/C20H23N3O7S5.Na/c1-2-7-22-17(26)13(33-19(22)16-18(27)23(12-15(24)25)20(31)34-16)5-6-14-21(9-10-32-14)8-3-4-11-35(28,29)30;/h2,5-6H,1,3-4,7-12H2,(H,24,25)(H,28,29,30);/q;+1/p-1/b13-5-,14-6-,19-16-
• InChIKey: GEPYCKOVAGXPEZ-RJQSKFJHSA-M
• XLogP: -3.84
• TPSA: 140.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 59945237) is sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is C=CCn1c(=O)/c(=C/C=C2\SCCN2CCCCS(=O)(=O)O)s/c1=C1\SC(=S)N(CC(=O)[O-])C1=O.[Na+].

What is the InChIKey of sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The InChIKey is GEPYCKOVAGXPEZ-RJQSKFJHSA-M. The full InChI is InChI=1S/C20H23N3O7S5.Na/c1-2-7-22-17(26)13(33-19(22)16-18(27)23(12-15(24)25)20(31)34-16)5-6-14-21(9-10-32-14)8-3-4-11-35(28,29)30;/h2,5-6H,1,3-4,7-12H2,(H,24,25)(H,28,29,30);/q;+1/p-1/b13-5-,14-6-,19-16-;.

What are the key properties of sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 599.74 g/mol, XLogP of -3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(5Z)-4-oxo-5-[(5Z)-4-oxo-3-prop-2-enyl-5-[(2Z)-2-[3-(4-sulfobutyl)-1,3-thiazolidin-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 59945237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).