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

C23H20FN2O7S4- — CID 20618271

IUPAC3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4ccoc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21
InChIInChI=1S/C23H21FN2O7S4/c24-16-4-6-18-17(13-16)25(8-1-11-36(27,28)29)20(34-18)14-21-26(9-2-12-37(30,31)32)22-19(35-21)5-3-15-7-10-33-23(15)22/h3-7,10,13-14H,1-2,8-9,11-12H2,(H-,27,28,29,30,31,32)/p-1
InChIKeyBAHQGAKQRJQMSK-UHFFFAOYSA-M
MW583.69 g/mol
LogP3.86
Rot. Bonds9

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

3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 20618271) has the molecular formula C23H20FN2O7S4- and a molecular weight of 583.69 g/mol. Its IUPAC name is 3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID20618271
Molecular FormulaC23H20FN2O7S4-
Molecular Weight583.69 g/mol
Exact Mass583.01
IUPAC Name3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4ccoc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21
InChIInChI=1S/C23H21FN2O7S4/c24-16-4-6-18-17(13-16)25(8-1-11-36(27,28)29)20(34-18)14-21-26(9-2-12-37(30,31)32)22-19(35-21)5-3-15-7-10-33-23(15)22/h3-7,10,13-14H,1-2,8-9,11-12H2,(H-,27,28,29,30,31,32)/p-1
InChIKeyBAHQGAKQRJQMSK-UHFFFAOYSA-M
XLogP3.86
TPSA134.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 20618271) is 3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-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-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-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/c2sc3ccc4ccoc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21.
What is the InChIKey of 3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is BAHQGAKQRJQMSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21FN2O7S4/c24-16-4-6-18-17(13-16)25(8-1-11-36(27,28)29)20(34-18)14-21-26(9-2-12-37(30,31)32)22-19(35-21)5-3-15-7-10-33-23(15)22/h3-7,10,13-14H,1-2,8-9,11-12H2,(H-,27,28,29,30,31,32)/p-1.
What are the key properties of 3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 583.69 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-fluoro-2-[[1-(3-sulfonatopropyl)furo[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20618271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).