spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C23H14N2O2S+2 — CID 90939082

IUPACspiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc2c(c1)OC1(Oc3cccc4ccc[n+]1c34)[n+]1c-2sc2ccccc21
InChIInChI=1S/C23H14N2O2S/c1-3-11-18-16(9-1)22-25(17-10-2-4-13-20(17)28-22)23(26-18)24-14-6-8-15-7-5-12-19(27-23)21(15)24/h1-14H/q+2
InChIKeySVMJHEJWZUXQTF-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.20
Rot. Bonds

About spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 90939082) has the molecular formula C23H14N2O2S+2 and a molecular weight of 382.44 g/mol. Its IUPAC name is spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Namespiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
PubChem CID90939082
Molecular FormulaC23H14N2O2S+2
Molecular Weight382.44 g/mol
Exact Mass382.08
IUPAC Namespiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc2c(c1)OC1(Oc3cccc4ccc[n+]1c34)[n+]1c-2sc2ccccc21
InChIInChI=1S/C23H14N2O2S/c1-3-11-18-16(9-1)22-25(17-10-2-4-13-20(17)28-22)23(26-18)24-14-6-8-15-7-5-12-19(27-23)21(15)24/h1-14H/q+2
InChIKeySVMJHEJWZUXQTF-UHFFFAOYSA-N
XLogP4.20
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] with MolForge

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Related Compounds

2-Quinolin-8-yloxy-1,3-benzothiazole
CID 132487795
2-Quinolin-3-yloxy-1,3-benzothiazole
CID 132487796
2-{[4-(1,3-Benzothiazol-2-yl)-1-piperazinyl]methyl}-8-methoxyquinoline
CID 28697661
Benzo[d]thiazol-2-yl(4-(quinolin-8-yloxy)piperidin-1-yl)methanone
CID 91625327
6,6'-Spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 22960246
2,2'-Spirobi[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]
CID 23386731
Beryllium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate
CID 57902313
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
spiro[12aH-[1,3]benzothiazolo[3,2-c][1,3]benzoxazine-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 59672340
spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 91431727
2'-Ethyl-2-methyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 91609953
5-[2-(1,3-Benzothiazol-2-yl)anthracen-9-yl]-2-propyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 123659902

Frequently Asked Questions

What is the IUPAC name of spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 90939082) is spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].
What is the SMILES notation for spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is c1ccc2c(c1)OC1(Oc3cccc4ccc[n+]1c34)[n+]1c-2sc2ccccc21.
What is the InChIKey of spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is SVMJHEJWZUXQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S/c1-3-11-18-16(9-1)22-25(17-10-2-4-13-20(17)28-22)23(26-18)24-14-6-8-15-7-5-12-19(27-23)21(15)24/h1-14H/q+2.
What are the key properties of spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 382.44 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 90939082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).