3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid

C19H22N2O5S3Se — CID 19839117

About 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid (PubChem CID 19839117) has the molecular formula C19H22N2O5S3Se and a molecular weight of 533.56 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 19839117
• Molecular Formula: C19H22N2O5S3Se
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.99
• IUPAC Name: 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
• SMILES: CCN1C(=O)/C(=C/C=C2/[Se]c3cc(OC)c(C)cc3N2CCCS(=O)(=O)O)SC1=S
• InChI: InChI=1S/C19H22N2O5S3Se/c1-4-20-18(22)15(28-19(20)27)6-7-17-21(8-5-9-29(23,24)25)13-10-12(2)14(26-3)11-16(13)30-17/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,23,24,25)/b15-6-,17-7+
• InChIKey: NMQMSPCDTACXBE-NJDLGULUSA-N
• XLogP: 2.04
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid (CID 19839117) is 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid is CCN1C(=O)/C(=C/C=C2/[Se]c3cc(OC)c(C)cc3N2CCCS(=O)(=O)O)SC1=S.

What is the InChIKey of 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

The InChIKey is NMQMSPCDTACXBE-NJDLGULUSA-N. The full InChI is InChI=1S/C19H22N2O5S3Se/c1-4-20-18(22)15(28-19(20)27)6-7-17-21(8-5-9-29(23,24)25)13-10-12(2)14(26-3)11-16(13)30-17/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,23,24,25)/b15-6-,17-7+.

What are the key properties of 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid has a molecular weight of 533.56 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-6-methoxy-5-methyl-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 19839117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).