3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C27H31N2O8S4+ — CID 59097490

About 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 59097490) has the molecular formula C27H31N2O8S4+ and a molecular weight of 639.82 g/mol. Its IUPAC name is 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59097490
• Molecular Formula: C27H31N2O8S4+
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.10
• IUPAC Name: 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C=O)cc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C27H30N2O8S4/c1-3-19(15-26-28(10-4-12-40(31,32)33)22-14-20(18-30)6-8-24(22)38-26)16-27-29(11-5-13-41(34,35)36)23-17-21(37-2)7-9-25(23)39-27/h6-9,14-18H,3-5,10-13H2,1-2H3,(H-,31,32,33,34,35,36)/p+1
• InChIKey: HYNFCIRCLUZPED-UHFFFAOYSA-O
• XLogP: 4.81
• TPSA: 142.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 59097490) is 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCC(=Cc1sc2ccc(OC)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C=O)cc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is HYNFCIRCLUZPED-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N2O8S4/c1-3-19(15-26-28(10-4-12-40(31,32)33)22-14-20(18-30)6-8-24(22)38-26)16-27-29(11-5-13-41(34,35)36)23-17-21(37-2)7-9-25(23)39-27/h6-9,14-18H,3-5,10-13H2,1-2H3,(H-,31,32,33,34,35,36)/p+1.

What are the key properties of 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 639.82 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59097490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).