3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C27H24N3O7S4- — CID 20600346

About 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 20600346) has the molecular formula C27H24N3O7S4- and a molecular weight of 630.77 g/mol. Its IUPAC name is 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 20600346
• Molecular Formula: C27H24N3O7S4-
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.05
• IUPAC Name: 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(-n3cccc3)cc21
• InChI: InChI=1S/C27H25N3O7S4/c31-40(32,33)15-3-12-29-21-17-19(28-10-1-2-11-28)5-7-23(21)38-25(29)18-26-30(13-4-16-41(34,35)36)27-20-9-14-37-22(20)6-8-24(27)39-26/h1-2,5-11,14,17-18H,3-4,12-13,15-16H2,(H-,31,32,33,34,35,36)/p-1
• InChIKey: YQWGYDZEFQQPKX-UHFFFAOYSA-M
• XLogP: 4.51
• TPSA: 139.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 20600346) is 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4occc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(-n3cccc3)cc21.

What is the InChIKey of 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is YQWGYDZEFQQPKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25N3O7S4/c31-40(32,33)15-3-12-29-21-17-19(28-10-1-2-11-28)5-7-23(21)38-25(29)18-26-30(13-4-16-41(34,35)36)27-20-9-14-37-22(20)6-8-24(27)39-26/h1-2,5-11,14,17-18H,3-4,12-13,15-16H2,(H-,31,32,33,34,35,36)/p-1.

What are the key properties of 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 630.77 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20600346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).