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

C28H26F3N2O8S3- — CID 20600392

IUPAC3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(C(F)(F)F)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc3occc3c2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C28H27F3N2O8S3/c1-2-18(15-25-32(10-3-13-43(34,35)36)21-17-19(28(29,30)31)5-6-23(21)41-25)16-26-33(11-4-14-44(37,38)39)27-20-9-12-40-22(20)7-8-24(27)42-26/h5-9,12,15-17H,2-4,10-11,13-14H2,1H3,(H-,34,35,36,37,38,39)/p-1
InChIKeyVYRBHHIXVGZOLH-UHFFFAOYSA-M
MW671.72 g/mol
LogP5.36
Rot. Bonds11

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

3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 20600392) has the molecular formula C28H26F3N2O8S3- and a molecular weight of 671.72 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID20600392
Molecular FormulaC28H26F3N2O8S3-
Molecular Weight671.72 g/mol
Exact Mass671.08
IUPAC Name3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(/C=C1\Oc2ccc(C(F)(F)F)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc3occc3c2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C28H27F3N2O8S3/c1-2-18(15-25-32(10-3-13-43(34,35)36)21-17-19(28(29,30)31)5-6-23(21)41-25)16-26-33(11-4-14-44(37,38)39)27-20-9-12-40-22(20)7-8-24(27)42-26/h5-9,12,15-17H,2-4,10-11,13-14H2,1H3,(H-,34,35,36,37,38,39)/p-1
InChIKeyVYRBHHIXVGZOLH-UHFFFAOYSA-M
XLogP5.36
TPSA143.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.72
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 20600392) is 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(/C=C1\Oc2ccc(C(F)(F)F)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc3occc3c2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is VYRBHHIXVGZOLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27F3N2O8S3/c1-2-18(15-25-32(10-3-13-43(34,35)36)21-17-19(28(29,30)31)5-6-23(21)41-25)16-26-33(11-4-14-44(37,38)39)27-20-9-12-40-22(20)7-8-24(27)42-26/h5-9,12,15-17H,2-4,10-11,13-14H2,1H3,(H-,34,35,36,37,38,39)/p-1.
What are the key properties of 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 671.72 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E)-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 20600392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).