2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium

C29H21N2S+ — CID 166570732

IUPAC2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
SMILESCc1cc2c3ccccc3c3ccccc3c2cc1-c1n2c(c[n+]1C)sc1ccccc12
InChIInChI=1S/C29H21N2S/c1-18-15-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)25(24)16-23(18)29-30(2)17-28-31(29)26-13-7-8-14-27(26)32-28/h3-17H,1-2H3/q+1
InChIKeyDAYROSWHLFJYKS-UHFFFAOYSA-N
MW429.57 g/mol
LogP7.41
Rot. Bonds1

About 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium

2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium (PubChem CID 166570732) has the molecular formula C29H21N2S+ and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium.

Molecular Properties

Compound Name2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
PubChem CID166570732
Molecular FormulaC29H21N2S+
Molecular Weight429.57 g/mol
Exact Mass429.14
IUPAC Name2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
SMILESCc1cc2c3ccccc3c3ccccc3c2cc1-c1n2c(c[n+]1C)sc1ccccc12
InChIInChI=1S/C29H21N2S/c1-18-15-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)25(24)16-23(18)29-30(2)17-28-31(29)26-13-7-8-14-27(26)32-28/h3-17H,1-2H3/q+1
InChIKeyDAYROSWHLFJYKS-UHFFFAOYSA-N
XLogP7.41
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium
CID 166570575
4-methyl-3-(2-methylphenyl)-7-thia-2,9-diaza-4-azoniatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
CID 166570668
2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole
CID 158734463
1,2-dimethylimidazo[2,1-b][1,3]benzothiazole
CID 70385132
1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium
CID 123266366
1-methyl-6-(3-methyldibenzothiophen-2-yl)pyrimidin-1-ium
CID 140721516
4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 165161149
2-dibenzothiophen-4-yl-4-methyl-5-(3-methyltriphenylen-2-yl)pyridine
CID 121463376
3,6-dimethyl-2-(1,4,5-trimethylpyridin-1-ium-2-yl)phenanthridine
CID 157152873
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 177095609
22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
CID 132507508
4,5,10,11-tetramethylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 164808812

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium?
The IUPAC name of 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium (CID 166570732) is 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium.
What is the SMILES notation for 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium?
The canonical SMILES for 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium is Cc1cc2c3ccccc3c3ccccc3c2cc1-c1n2c(c[n+]1C)sc1ccccc12.
What is the InChIKey of 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium?
The InChIKey is DAYROSWHLFJYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N2S/c1-18-15-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)25(24)16-23(18)29-30(2)17-28-31(29)26-13-7-8-14-27(26)32-28/h3-17H,1-2H3/q+1.
What are the key properties of 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium?
2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium has a molecular weight of 429.57 g/mol, XLogP of 7.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyltriphenylen-2-yl)imidazo[5,1-b][1,3]benzothiazol-2-ium is sourced from PubChem (CID 166570732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).