4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile

C26H17N6OS+ — CID 23183908

IUPAC4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile
SMILESCOc1cccc(-c2nn(-c3ccc(C#N)cc3)[n+](-c3nc4c(ccc5ccccc54)s3)n2)c1
InChIInChI=1S/C26H17N6OS/c1-33-21-7-4-6-19(15-21)25-29-31(20-12-9-17(16-27)10-13-20)32(30-25)26-28-24-22-8-3-2-5-18(22)11-14-23(24)34-26/h2-15H,1H3/q+1
InChIKeyGJKRYTWJRLJAQY-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.85
Rot. Bonds4

About 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile

4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile (PubChem CID 23183908) has the molecular formula C26H17N6OS+ and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile
PubChem CID23183908
Molecular FormulaC26H17N6OS+
Molecular Weight461.53 g/mol
Exact Mass461.12
IUPAC Name4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile
SMILESCOc1cccc(-c2nn(-c3ccc(C#N)cc3)[n+](-c3nc4c(ccc5ccccc54)s3)n2)c1
InChIInChI=1S/C26H17N6OS/c1-33-21-7-4-6-19(15-21)25-29-31(20-12-9-17(16-27)10-13-20)32(30-25)26-28-24-22-8-3-2-5-18(22)11-14-23(24)34-26/h2-15H,1H3/q+1
InChIKeyGJKRYTWJRLJAQY-UHFFFAOYSA-N
XLogP4.85
TPSA80.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile?
The IUPAC name of 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile (CID 23183908) is 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile?
The canonical SMILES for 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile is COc1cccc(-c2nn(-c3ccc(C#N)cc3)[n+](-c3nc4c(ccc5ccccc54)s3)n2)c1.
What is the InChIKey of 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile?
The InChIKey is GJKRYTWJRLJAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N6OS/c1-33-21-7-4-6-19(15-21)25-29-31(20-12-9-17(16-27)10-13-20)32(30-25)26-28-24-22-8-3-2-5-18(22)11-14-23(24)34-26/h2-15H,1H3/q+1.
What are the key properties of 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile?
4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile has a molecular weight of 461.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzo[e][1,3]benzothiazol-2-yl-5-(3-methoxyphenyl)tetrazol-3-ium-2-yl]benzonitrile is sourced from PubChem (CID 23183908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).