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

C29H24FN2O6S4- — CID 20618286

IUPAC3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4c5ccccc5ccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21
InChIInChI=1S/C29H25FN2O6S4/c30-20-8-11-25-24(17-20)31(13-3-15-41(33,34)35)27(39-25)18-28-32(14-4-16-42(36,37)38)29-23-9-7-19-5-1-2-6-21(19)22(23)10-12-26(29)40-28/h1-2,5-12,17-18H,3-4,13-16H2,(H-,33,34,35,36,37,38)/p-1
InChIKeyINOWZSFHMUVRMZ-UHFFFAOYSA-M
MW643.79 g/mol
LogP5.42
Rot. Bonds9

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

3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 20618286) has the molecular formula C29H24FN2O6S4- and a molecular weight of 643.79 g/mol. Its IUPAC name is 3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
PubChem CID20618286
Molecular FormulaC29H24FN2O6S4-
Molecular Weight643.79 g/mol
Exact Mass643.05
IUPAC Name3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4c5ccccc5ccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21
InChIInChI=1S/C29H25FN2O6S4/c30-20-8-11-25-24(17-20)31(13-3-15-41(33,34)35)27(39-25)18-28-32(14-4-16-42(36,37)38)29-23-9-7-19-5-1-2-6-21(19)22(23)10-12-26(29)40-28/h1-2,5-12,17-18H,3-4,13-16H2,(H-,33,34,35,36,37,38)/p-1
InChIKeyINOWZSFHMUVRMZ-UHFFFAOYSA-M
XLogP5.42
TPSA121.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 20618286) is 3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc4c5ccccc5ccc4c3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(F)cc21.
What is the InChIKey of 3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
The InChIKey is INOWZSFHMUVRMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25FN2O6S4/c30-20-8-11-25-24(17-20)31(13-3-15-41(33,34)35)27(39-25)18-28-32(14-4-16-42(36,37)38)29-23-9-7-19-5-1-2-6-21(19)22(23)10-12-26(29)40-28/h1-2,5-12,17-18H,3-4,13-16H2,(H-,33,34,35,36,37,38)/p-1.
What are the key properties of 3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?
3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 643.79 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-fluoro-2-[[3-(3-sulfonatopropyl)naphtho[2,1-e][1,3]benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20618286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).