4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate

C14H17N2O6S4- — CID 59939024

About 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate

4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate (PubChem CID 59939024) has the molecular formula C14H17N2O6S4- and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate
• PubChem CID: 59939024
• Molecular Formula: C14H17N2O6S4-
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.00
• IUPAC Name: 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate
• SMILES: O=C(O)CN1C(=O)/C(=C/C=C2\SCCN2CCCCS(=O)(=O)[O-])SC1=S
• InChI: InChI=1S/C14H18N2O6S4/c17-12(18)9-16-13(19)10(25-14(16)23)3-4-11-15(6-7-24-11)5-1-2-8-26(20,21)22/h3-4H,1-2,5-9H2,(H,17,18)(H,20,21,22)/p-1/b10-3-,11-4-
• InChIKey: DNBCYQKWSPTXEK-NPHMRBADSA-M
• XLogP: 1.03
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate (CID 59939024) is 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate is O=C(O)CN1C(=O)/C(=C/C=C2\SCCN2CCCCS(=O)(=O)[O-])SC1=S.

What is the InChIKey of 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate?

The InChIKey is DNBCYQKWSPTXEK-NPHMRBADSA-M. The full InChI is InChI=1S/C14H18N2O6S4/c17-12(18)9-16-13(19)10(25-14(16)23)3-4-11-15(6-7-24-11)5-1-2-8-26(20,21)22/h3-4H,1-2,5-9H2,(H,17,18)(H,20,21,22)/p-1/b10-3-,11-4-.

What are the key properties of 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate?

4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate has a molecular weight of 437.57 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59939024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).