2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole

C30H23N6O3S+ — CID 67759064

IUPAC2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESCOc1cc(-c2nn(-c3cccc4cccnc34)[n+](-c3nc4c(ccc5ccccc54)s3)n2)cc(OC)c1OC
InChIInChI=1S/C30H23N6O3S/c1-37-23-16-20(17-24(38-2)28(23)39-3)29-33-35(22-12-6-9-19-10-7-15-31-26(19)22)36(34-29)30-32-27-21-11-5-4-8-18(21)13-14-25(27)40-30/h4-17H,1-3H3/q+1
InChIKeyAHLIEORJRKBYHO-UHFFFAOYSA-N
MW547.62 g/mol
LogP5.55
Rot. Bonds6

About 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole

2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (PubChem CID 67759064) has the molecular formula C30H23N6O3S+ and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
PubChem CID67759064
Molecular FormulaC30H23N6O3S+
Molecular Weight547.62 g/mol
Exact Mass547.15
IUPAC Name2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole
SMILESCOc1cc(-c2nn(-c3cccc4cccnc34)[n+](-c3nc4c(ccc5ccccc54)s3)n2)cc(OC)c1OC
InChIInChI=1S/C30H23N6O3S/c1-37-23-16-20(17-24(38-2)28(23)39-3)29-33-35(22-12-6-9-19-10-7-15-31-26(19)22)36(34-29)30-32-27-21-11-5-4-8-18(21)13-14-25(27)40-30/h4-17H,1-3H3/q+1
InChIKeyAHLIEORJRKBYHO-UHFFFAOYSA-N
XLogP5.55
TPSA88.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-naphthalen-1-yl-5-phenyltetrazol-2-ium-2-yl)-1,3-benzothiazole
CID 15646860
11,12-dimethoxyquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)
CID 139247806
N-benzo[e][1,3]benzothiazol-2-yl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8781141
N-[4-[5-(1,3-benzodioxol-4-yl)-3-benzo[e][1,3]benzothiazol-2-yltetrazol-3-ium-2-yl]phenyl]acetamide
CID 67759479
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918272
1-(2-methoxyphenyl)-3,5-bis(3,4,5-trimethoxyphenyl)pyrazolo[4,5-e][1,2,4]triazine
CID 25271336
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
benzo[h]quinoline;naphthalene
CID 175017782
CID 87856781
CID 87856781
7-methoxy-8-phenylmethoxyquinoline
CID 67057987
4-(4-methoxyphenyl)-2-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine
CID 90680976
2-(2-methoxynaphthalen-1-yl)pyridine
CID 71446434

Frequently Asked Questions

What is the IUPAC name of 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The IUPAC name of 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole (CID 67759064) is 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The canonical SMILES for 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is COc1cc(-c2nn(-c3cccc4cccnc34)[n+](-c3nc4c(ccc5ccccc54)s3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
The InChIKey is AHLIEORJRKBYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N6O3S/c1-37-23-16-20(17-24(38-2)28(23)39-3)29-33-35(22-12-6-9-19-10-7-15-31-26(19)22)36(34-29)30-32-27-21-11-5-4-8-18(21)13-14-25(27)40-30/h4-17H,1-3H3/q+1.
What are the key properties of 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole?
2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole has a molecular weight of 547.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-quinolin-8-yl-5-(3,4,5-trimethoxyphenyl)tetrazol-2-ium-2-yl]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 67759064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).