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

C27H18N2O2S2+2 — CID 59005067

IUPACspiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESC1=CC2=C(CC1)c1sc3ccccc3[n+]1C1(O2)Oc2ccccc2-c2sc3ccccc3[n+]21
InChIInChI=1S/C27H18N2O2S2/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/h1,3-9,11-16H,2,10H2/q+2
InChIKeyDMKZNWPOKXIWJQ-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.96
Rot. Bonds

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

spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 59005067) has the molecular formula C27H18N2O2S2+2 and a molecular weight of 466.59 g/mol. Its IUPAC name is spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Namespiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
PubChem CID59005067
Molecular FormulaC27H18N2O2S2+2
Molecular Weight466.59 g/mol
Exact Mass466.08
IUPAC Namespiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESC1=CC2=C(CC1)c1sc3ccccc3[n+]1C1(O2)Oc2ccccc2-c2sc3ccccc3[n+]21
InChIInChI=1S/C27H18N2O2S2/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/h1,3-9,11-16H,2,10H2/q+2
InChIKeyDMKZNWPOKXIWJQ-UHFFFAOYSA-N
XLogP5.96
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[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
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
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
2-[1-(1,3-Benzothiazol-2-yl)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 3627753
Benzothiazolium, 3-ethyl-2-[3-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-4H-1-benzopyran-4-ylidene]-1-propen-1-yl]-, iodide (1:1)
CID 6453085
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

Frequently Asked Questions

What is the IUPAC name of spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 59005067) is spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is C1=CC2=C(CC1)c1sc3ccccc3[n+]1C1(O2)Oc2ccccc2-c2sc3ccccc3[n+]21.
What is the InChIKey of spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is DMKZNWPOKXIWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2S2/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/h1,3-9,11-16H,2,10H2/q+2.
What are the key properties of spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 466.59 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,2-dihydro-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 59005067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).