3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C29H26FN2O7S4+ — CID 72608874

IUPAC3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1C(=Cc2sc3ccc(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-O
MW661.80 g/mol
LogP5.96
Rot. Bonds10

About 3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 72608874) has the molecular formula C29H26FN2O7S4+ and a molecular weight of 661.80 g/mol. Its IUPAC name is 3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID72608874
Molecular FormulaC29H26FN2O7S4+
Molecular Weight661.80 g/mol
Exact Mass661.06
IUPAC Name3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1C(=Cc2sc3ccc(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-O
XLogP5.96
TPSA125.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 72608874) is 3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1C(=Cc2sc3ccc(F)cc3[n+]2CCCS(=O)(=O)O)Oc2ccc(-c3ccc4ccsc4c3)cc21.
What is the InChIKey of 3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is UUNIXJZAUCQPHZ-UHFFFAOYSA-O. 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-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 661.80 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzothiophen-6-yl)-2-[[5-fluoro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72608874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).