spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C28H18N2O2S+2 — CID 91431727

IUPACspiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc2c(c1)CC1=[N+]2C2(Oc3ccccc31)Oc1ccccc1-c1sc3ccccc3[n+]12
InChIInChI=1S/C28H18N2O2S/c1-4-12-21-18(9-1)17-23-19-10-2-6-14-24(19)31-28(29(21)23)30-22-13-5-8-16-26(22)33-27(30)20-11-3-7-15-25(20)32-28/h1-16H,17H2/q+2
InChIKeyYPVVHJDYJHBNHW-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.60
Rot. Bonds

About spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 91431727) has the molecular formula C28H18N2O2S+2 and a molecular weight of 446.53 g/mol. Its IUPAC name is spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

Compound Namespiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
PubChem CID91431727
Molecular FormulaC28H18N2O2S+2
Molecular Weight446.53 g/mol
Exact Mass446.11
IUPAC Namespiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
SMILESc1ccc2c(c1)CC1=[N+]2C2(Oc3ccccc31)Oc1ccccc1-c1sc3ccccc3[n+]12
InChIInChI=1S/C28H18N2O2S/c1-4-12-21-18(9-1)17-23-19-10-2-6-14-24(19)31-28(29(21)23)30-22-13-5-8-16-26(22)33-27(30)20-11-3-7-15-25(20)32-28/h1-16H,17H2/q+2
InChIKeyYPVVHJDYJHBNHW-UHFFFAOYSA-N
XLogP5.60
TPSA25.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(Benzo[d]thiazol-2-yl)-9-(4-methoxyphenyl)-7-methyl-1-phenyl-4,5-dihydro-1h-chromeno[5,6-d]thiazole-2(9h)-thione
CID 170995367
7-Amino-8-(benzo[d]thiazol-2-yl)-9-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1h-chromeno[5,6-d]thiazole-2(9h)-thione
CID 170995368
6,6'-Spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 22960246
6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 53966987
3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 54207335
6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
CID 54493004
4-(6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium-6-yloxy)-N,N-diphenylaniline
CID 57553165
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
Trimethyl-(2-trimethylsilylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]-2'-yl)silane
CID 57913584
CID 58803466
CID 58803466
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

Frequently Asked Questions

What is the IUPAC name of spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The IUPAC name of spiro[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) is spiro[12H-indolo[1,2-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[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The canonical SMILES for spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is c1ccc2c(c1)CC1=[N+]2C2(Oc3ccccc31)Oc1ccccc1-c1sc3ccccc3[n+]12.
What is the InChIKey of spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
The InChIKey is YPVVHJDYJHBNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O2S/c1-4-12-21-18(9-1)17-23-19-10-2-6-14-24(19)31-28(29(21)23)30-22-13-5-8-16-26(22)33-27(30)20-11-3-7-15-25(20)32-28/h1-16H,17H2/q+2.
What are the key properties of spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?
spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 446.53 g/mol, XLogP of 5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[12H-indolo[1,2-c][1,3]benzoxazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 91431727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).