sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate

C29H23N2NaO7S4Se — CID 59945217

About sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate

sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate (PubChem CID 59945217) has the molecular formula C29H23N2NaO7S4Se and a molecular weight of 741.73 g/mol. Its IUPAC name is sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate
• PubChem CID: 59945217
• Molecular Formula: C29H23N2NaO7S4Se
• Molecular Weight: 741.73 g/mol
• Exact Mass: 741.95
• IUPAC Name: sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate
• SMILES: CCn1c(=Cc2[se]c3ccccc3c2CS(=O)(=O)[O-])s/c(=C/C=C2\Sc3c(ccc4ccccc34)N2CS(=O)(=O)O)c1=O.[Na+]
• InChI: InChI=1S/C29H24N2O7S4Se.Na/c1-2-30-27(15-25-21(16-41(33,34)35)20-9-5-6-10-24(20)43-25)39-23(29(30)32)13-14-26-31(17-42(36,37)38)22-12-11-18-7-3-4-8-19(18)28(22)40-26;/h3-15H,2,16-17H2,1H3,(H,33,34,35)(H,36,37,38);/q;+1/p-1/b23-13+,26-14-,27-15?
• InChIKey: XTEPRCKSTLHXLH-PDUPIACOSA-M
• XLogP: 0.25
• TPSA: 136.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.73
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate?

The IUPAC name of sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate (CID 59945217) is sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate.

What is the SMILES notation for sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate?

The canonical SMILES for sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate is CCn1c(=Cc2[se]c3ccccc3c2CS(=O)(=O)[O-])s/c(=C/C=C2\Sc3c(ccc4ccccc34)N2CS(=O)(=O)O)c1=O.[Na+].

What is the InChIKey of sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate?

The InChIKey is XTEPRCKSTLHXLH-PDUPIACOSA-M. The full InChI is InChI=1S/C29H24N2O7S4Se.Na/c1-2-30-27(15-25-21(16-41(33,34)35)20-9-5-6-10-24(20)43-25)39-23(29(30)32)13-14-26-31(17-42(36,37)38)22-12-11-18-7-3-4-8-19(18)28(22)40-26;/h3-15H,2,16-17H2,1H3,(H,33,34,35)(H,36,37,38);/q;+1/p-1/b23-13+,26-14-,27-15?;.

What are the key properties of sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate?

sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate has a molecular weight of 741.73 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [2-[[(5E)-3-ethyl-4-oxo-5-[(2Z)-2-[3-(sulfomethyl)benzo[g][1,3]benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-2-ylidene]methyl]-1-benzoselenophen-3-yl]methanesulfonate is sourced from PubChem (CID 59945217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).