3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

C29H24FN2O7S4- — CID 59965844

IUPAC3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1/C(=C/c2sc3ccc(F)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccc4ccsc4c3)cc21
InChIInChI=1S/C29H25FN2O7S4/c30-22-6-8-26-24(17-22)32(11-2-14-43(36,37)38)29(41-26)18-28-31(10-1-13-42(33,34)35)23-15-20(5-7-25(23)39-28)21-4-3-19-9-12-40-27(19)16-21/h3-9,12,15-18H,1-2,10-11,13-14H2,(H-,33,34,35,36,37,38)/p-1
InChIKeyUUNIXJZAUCQPHZ-UHFFFAOYSA-M
MW659.78 g/mol
LogP5.28
Rot. Bonds10

About 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 59965844) has the molecular formula C29H24FN2O7S4- and a molecular weight of 659.78 g/mol. Its IUPAC name is 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID59965844
Molecular FormulaC29H24FN2O7S4-
Molecular Weight659.78 g/mol
Exact Mass659.05
IUPAC Name3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCN1/C(=C/c2sc3ccc(F)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccc4ccsc4c3)cc21
InChIInChI=1S/C29H25FN2O7S4/c30-22-6-8-26-24(17-22)32(11-2-14-43(36,37)38)29(41-26)18-28-31(10-1-13-42(33,34)35)23-15-20(5-7-25(23)39-28)21-4-3-19-9-12-40-27(19)16-21/h3-9,12,15-18H,1-2,10-11,13-14H2,(H-,33,34,35,36,37,38)/p-1
InChIKeyUUNIXJZAUCQPHZ-UHFFFAOYSA-M
XLogP5.28
TPSA130.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 55.28
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-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 59965844) is 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc(F)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccc4ccsc4c3)cc21.
What is the InChIKey of 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is UUNIXJZAUCQPHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25FN2O7S4/c30-22-6-8-26-24(17-22)32(11-2-14-43(36,37)38)29(41-26)18-28-31(10-1-13-42(33,34)35)23-15-20(5-7-25(23)39-28)21-4-3-19-9-12-40-27(19)16-21/h3-9,12,15-18H,1-2,10-11,13-14H2,(H-,33,34,35,36,37,38)/p-1.
What are the key properties of 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 659.78 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59965844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).