2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C23H17N3O4S4 — CID 59958429

About 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 59958429) has the molecular formula C23H17N3O4S4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 59958429
• Molecular Formula: C23H17N3O4S4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.01
• IUPAC Name: 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CN1/C(=C/C=c2/s/c(=C3/SC(=S)N(CC(=O)O)C3=O)n(C)c2=O)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C23H17N3O4S4/c1-24-16(32-14-8-7-12-5-3-4-6-13(12)18(14)24)10-9-15-20(29)25(2)22(33-15)19-21(30)26(11-17(27)28)23(31)34-19/h3-10H,11H2,1-2H3,(H,27,28)/b15-9+,16-10-,22-19+
• InChIKey: MQASTLPQTAPPGT-BWASFLSOSA-N
• XLogP: 2.52
• TPSA: 82.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	2.52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 59958429) is 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CN1/C(=C/C=c2/s/c(=C3/SC(=S)N(CC(=O)O)C3=O)n(C)c2=O)Sc2ccc3ccccc3c21.

What is the InChIKey of 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is MQASTLPQTAPPGT-BWASFLSOSA-N. The full InChI is InChI=1S/C23H17N3O4S4/c1-24-16(32-14-8-7-12-5-3-4-6-13(12)18(14)24)10-9-15-20(29)25(2)22(33-15)19-21(30)26(11-17(27)28)23(31)34-19/h3-10H,11H2,1-2H3,(H,27,28)/b15-9+,16-10-,22-19+.

What are the key properties of 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 527.67 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(5E)-3-methyl-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 59958429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).