2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole

C24H30N3S+ — CID 158026318

IUPAC2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(C(C)(C)C)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C24H30N3S/c1-15-13-14-18-20(25-22(28-18)23(2,3)4)19(15)21-26(8)16-11-9-10-12-17(16)27(21)24(5,6)7/h9-14H,1-8H3/q+1
InChIKeyYZULZWCXGBZXBB-UHFFFAOYSA-N
MW392.59 g/mol
LogP6.10
Rot. Bonds1

About 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole

2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole (PubChem CID 158026318) has the molecular formula C24H30N3S+ and a molecular weight of 392.59 g/mol. Its IUPAC name is 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
PubChem CID158026318
Molecular FormulaC24H30N3S+
Molecular Weight392.59 g/mol
Exact Mass392.22
IUPAC Name2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(C(C)(C)C)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C24H30N3S/c1-15-13-14-18-20(25-22(28-18)23(2,3)4)19(15)21-26(8)16-11-9-10-12-17(16)27(21)24(5,6)7/h9-14H,1-8H3/q+1
InChIKeyYZULZWCXGBZXBB-UHFFFAOYSA-N
XLogP6.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 56.10
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

7-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzoxazole
CID 159231177
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-2-cyclohexyl-5-methyl-1,3-benzoxazole
CID 161337499
2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-(1-methyl-3-naphthalen-1-ylbenzimidazol-1-ium-2-yl)-1,3-benzothiazole
CID 162047328
2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 158506995
4-(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
CID 162242170
S-(2-tert-butyl-1,3-benzothiazol-4-yl)thiohydroxylamine
CID 54163546
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
3-tert-butyl-2-(2,5-dimethylphenyl)-1-methyl-5-phenylbenzimidazol-1-ium
CID 160726148
7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
CID 161494612
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-propan-2-ylbenzimidazol-1-ium
CID 157063859
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
CID 161479337

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole (CID 158026318) is 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole is Cc1ccc2sc(C(C)(C)C)nc2c1-c1n(C(C)(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole?
The InChIKey is YZULZWCXGBZXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N3S/c1-15-13-14-18-20(25-22(28-18)23(2,3)4)19(15)21-26(8)16-11-9-10-12-17(16)27(21)24(5,6)7/h9-14H,1-8H3/q+1.
What are the key properties of 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole?
2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole has a molecular weight of 392.59 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 158026318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).