2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole

C24H16N5S+ — CID 15646860

IUPAC2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole
SMILESc1ccc(-c2nn(-c3cccc4ccccc34)[n+](-c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C24H16N5S/c1-2-10-18(11-3-1)23-26-28(21-15-8-12-17-9-4-5-13-19(17)21)29(27-23)24-25-20-14-6-7-16-22(20)30-24/h1-16H/q+1
InChIKeyRWXIALSTJWGRCY-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.97
Rot. Bonds3

About 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole

2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole (PubChem CID 15646860) has the molecular formula C24H16N5S+ and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole
PubChem CID15646860
Molecular FormulaC24H16N5S+
Molecular Weight406.49 g/mol
Exact Mass406.11
IUPAC Name2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole
SMILESc1ccc(-c2nn(-c3cccc4ccccc34)[n+](-c3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C24H16N5S/c1-2-10-18(11-3-1)23-26-28(21-15-8-12-17-9-4-5-13-19(17)21)29(27-23)24-25-20-14-6-7-16-22(20)30-24/h1-16H/q+1
InChIKeyRWXIALSTJWGRCY-UHFFFAOYSA-N
XLogP4.97
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
CID 126959035
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzothiazole
CID 146513241
2-(3-cyclohexa-1,5-dien-1-yl-5-phenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole
CID 71021610
2-(4-bromophenyl)-5-phenyl-3-(2H-tetrazol-5-yl)tetrazol-3-ium
CID 1352468
2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163686258
2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 7454001
1-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-1,2,4-triazolidine-3,5-dione
CID 10451143
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
CID 134369823
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132

Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole (CID 15646860) is 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole is c1ccc(-c2nn(-c3cccc4ccccc34)[n+](-c3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole?
The InChIKey is RWXIALSTJWGRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N5S/c1-2-10-18(11-3-1)23-26-28(21-15-8-12-17-9-4-5-13-19(17)21)29(27-23)24-25-20-14-6-7-16-22(20)30-24/h1-16H/q+1.
What are the key properties of 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole?
2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole has a molecular weight of 406.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 15646860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).