2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C31H24N2O2S2+2 — CID 90709319

IUPAC2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESCc1cc(C)c2c(c1)-c1sc3ccccc3[n+]1C1(O2)Oc2c(C)cc(C)cc2-c2sc3ccccc3[n+]21
InChIInChI=1S/C31H24N2O2S2/c1-17-13-19(3)27-21(15-17)29-32(23-9-5-7-11-25(23)36-29)31(34-27)33-24-10-6-8-12-26(24)37-30(33)22-16-18(2)14-20(4)28(22)35-31/h5-16H,1-4H3/q+2
InChIKeyHZZSVPNLEVVGIE-UHFFFAOYSA-N
MW520.68 g/mol
LogP7.16
Rot. Bonds

About 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 90709319) has the molecular formula C31H24N2O2S2+2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Name2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
PubChem CID90709319
Molecular FormulaC31H24N2O2S2+2
Molecular Weight520.68 g/mol
Exact Mass520.13
IUPAC Name2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESCc1cc(C)c2c(c1)-c1sc3ccccc3[n+]1C1(O2)Oc2c(C)cc(C)cc2-c2sc3ccccc3[n+]21
InChIInChI=1S/C31H24N2O2S2/c1-17-13-19(3)27-21(15-17)29-32(23-9-5-7-11-25(23)36-29)31(34-27)33-24-10-6-8-12-26(24)37-30(33)22-16-18(2)14-20(4)28(22)35-31/h5-16H,1-4H3/q+2
InChIKeyHZZSVPNLEVVGIE-UHFFFAOYSA-N
XLogP7.16
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] with MolForge

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Related Compounds

2-[2-[[3-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219155
bis[2-(benzothiazol-2-yl)phenolato-kappa^2^N,O]copper(II)
CID 139087600
Copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)
CID 139142375
CID 20781607
CID 20781607
6,6'-Spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 22960246
3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 54207335
4-(6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6-yloxy)-N,N-diphenylaniline
CID 57553165
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate)
CID 57621661
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate)
CID 57621760
10-(6,6-Dimethyl-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-10-yl)-6,6-dimethyl-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 57668687
(6S)-6-[2-(1,3-benzothiazol-2-yl)phenoxy]-6-methyl-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 57816303
CID 57903569
CID 57903569

Frequently Asked Questions

What is the IUPAC name of 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 90709319) is 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is Cc1cc(C)c2c(c1)-c1sc3ccccc3[n+]1C1(O2)Oc2c(C)cc(C)cc2-c2sc3ccccc3[n+]21.
What is the InChIKey of 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is HZZSVPNLEVVGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2S2/c1-17-13-19(3)27-21(15-17)29-32(23-9-5-7-11-25(23)36-29)31(34-27)33-24-10-6-8-12-26(24)37-30(33)22-16-18(2)14-20(4)28(22)35-31/h5-16H,1-4H3/q+2.
What are the key properties of 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 520.68 g/mol, XLogP of 7.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2',4,4'-tetramethyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 90709319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).