6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C27H16N2O2S2+2 — CID 22960246

IUPAC6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc2c(c1)OC1(Oc3ccccc3-c3sc4ccccc4[n+]31)[n+]1c-2sc2ccccc21
InChIInChI=1S/C27H16N2O2S2/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27/h1-16H/q+2
InChIKeyAVQJCGMBWXOKJH-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.93
Rot. Bonds

About 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 22960246) has the molecular formula C27H16N2O2S2+2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Name6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
PubChem CID22960246
Molecular FormulaC27H16N2O2S2+2
Molecular Weight464.57 g/mol
Exact Mass464.06
IUPAC Name6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc2c(c1)OC1(Oc3ccccc3-c3sc4ccccc4[n+]31)[n+]1c-2sc2ccccc21
InChIInChI=1S/C27H16N2O2S2/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27/h1-16H/q+2
InChIKeyAVQJCGMBWXOKJH-UHFFFAOYSA-N
XLogP5.93
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] with MolForge

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Related Compounds

2-[1-(1,3-Benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole
CID 3588339
Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
2-[2-[[2-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219154
2-[2-[[3-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219155
2-[2-[[4-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219156
2-[2-[2-[2-[2-[2-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 139219157
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621757
2-[2-[2-[2-[2-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
1,4-Bis[2-(1,3-benzothiazol-2-yl)phenoxy]butane
CID 129856723
bis[2-(benzothiazol-2-yl)phenolato-kappa^2^N,O]copper(II)
CID 139087600
ZINC bis(2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenolate)
CID 139139004
Copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)
CID 139142375

Frequently Asked Questions

What is the IUPAC name of 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 22960246) is 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is c1ccc2c(c1)OC1(Oc3ccccc3-c3sc4ccccc4[n+]31)[n+]1c-2sc2ccccc21.
What is the InChIKey of 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is AVQJCGMBWXOKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O2S2/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27/h1-16H/q+2.
What are the key properties of 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 464.57 g/mol, XLogP of 5.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 22960246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).