3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid

C32H34N3O7S5+ — CID 135971146

About 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid

3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid (PubChem CID 135971146) has the molecular formula C32H34N3O7S5+ and a molecular weight of 732.97 g/mol. Its IUPAC name is 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 135971146
• Molecular Formula: C32H34N3O7S5+
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.10
• IUPAC Name: 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid
• SMILES: CCn1c(=O)c(=CC=C2SC=C(c3ccccc3)N2CCCS(=O)(=O)O)s/c1=C/c1scc(-c2ccccc2)[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C32H33N3O7S5/c1-2-33-31(21-30-35(18-10-20-47(40,41)42)27(23-44-30)25-13-7-4-8-14-25)45-28(32(33)36)15-16-29-34(17-9-19-46(37,38)39)26(22-43-29)24-11-5-3-6-12-24/h3-8,11-16,21-23H,2,9-10,17-20H2,1H3,(H-,37,38,39,40,41,42)/p+1
• InChIKey: QZDKCSDOFUWCFK-UHFFFAOYSA-O
• XLogP: 4.00
• TPSA: 137.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid (CID 135971146) is 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid is CCn1c(=O)c(=CC=C2SC=C(c3ccccc3)N2CCCS(=O)(=O)O)s/c1=C/c1scc(-c2ccccc2)[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is QZDKCSDOFUWCFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33N3O7S5/c1-2-33-31(21-30-35(18-10-20-47(40,41)42)27(23-44-30)25-13-7-4-8-14-25)45-28(32(33)36)15-16-29-34(17-9-19-46(37,38)39)26(22-43-29)24-11-5-3-6-12-24/h3-8,11-16,21-23H,2,9-10,17-20H2,1H3,(H-,37,38,39,40,41,42)/p+1.

What are the key properties of 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid?

3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 732.97 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2E)-3-ethyl-4-oxo-2-[[4-phenyl-3-(3-sulfopropyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-5-ylidene]ethylidene]-4-phenyl-1,3-thiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 135971146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).