sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

C28H28N3NaO7S5 — CID 59015565

About sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 59015565) has the molecular formula C28H28N3NaO7S5 and a molecular weight of 701.87 g/mol. Its IUPAC name is sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
• PubChem CID: 59015565
• Molecular Formula: C28H28N3NaO7S5
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.04
• IUPAC Name: sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
• SMILES: Cn1c(=Cc2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])sc(=O)c1=CC=C1Sc2ccccc2N1CCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C28H29N3O7S5.Na/c1-29-22(13-14-25-30(15-6-7-17-42(33,34)35)20-9-2-4-11-23(20)39-25)28(32)41-26(29)19-27-31(16-8-18-43(36,37)38)21-10-3-5-12-24(21)40-27;/h2-5,9-14,19H,6-8,15-18H2,1H3,(H-,33,34,35,36,37,38);/q;+1/p-1
• InChIKey: RCIJUCKOAKDEON-UHFFFAOYSA-M
• XLogP: -0.72
• TPSA: 143.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 59015565) is sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is Cn1c(=Cc2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])sc(=O)c1=CC=C1Sc2ccccc2N1CCCCS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The InChIKey is RCIJUCKOAKDEON-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N3O7S5.Na/c1-29-22(13-14-25-30(15-6-7-17-42(33,34)35)20-9-2-4-11-23(20)39-25)28(32)41-26(29)19-27-31(16-8-18-43(36,37)38)21-10-3-5-12-24(21)40-27;/h2-5,9-14,19H,6-8,15-18H2,1H3,(H-,33,34,35,36,37,38);/q;+1/p-1.

What are the key properties of sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 701.87 g/mol, XLogP of -0.72, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[2-[2-[3-methyl-5-oxo-2-[[3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59015565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).