2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole

C23H29N3S — CID 161325644

IUPAC2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole
SMILESCC(C)(C)c1nc2ccccc2s1.Cn1c(C(C)(C)C)nc2ccccc21
InChIInChI=1S/C12H16N2.C11H13NS/c1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h5-8H,1-4H3;4-7H,1-3H3
InChIKeyVKSPUQJMAUESNP-UHFFFAOYSA-N
MW379.57 g/mol
LogP6.46
Rot. Bonds

About 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole (PubChem CID 161325644) has the molecular formula C23H29N3S and a molecular weight of 379.57 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole
PubChem CID161325644
Molecular FormulaC23H29N3S
Molecular Weight379.57 g/mol
Exact Mass379.21
IUPAC Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole
SMILESCC(C)(C)c1nc2ccccc2s1.Cn1c(C(C)(C)C)nc2ccccc21
InChIInChI=1S/C12H16N2.C11H13NS/c1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h5-8H,1-4H3;4-7H,1-3H3
InChIKeyVKSPUQJMAUESNP-UHFFFAOYSA-N
XLogP6.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
CID 157419914
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline
CID 158344750
2-tert-butyl-1-pentylbenzimidazole
CID 17000368
4-(2-tert-butylbenzimidazol-1-yl)butan-1-amine
CID 82144558
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
2-tert-butyl-1-[(E)-3-phenylprop-2-enyl]benzimidazole
CID 17000384
2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
CID 122202776
N-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-imine
CID 71219201
2-(5-tert-butyl-1-methylbenzimidazol-2-yl)propan-2-amine
CID 84632050

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole (CID 161325644) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole is CC(C)(C)c1nc2ccccc2s1.Cn1c(C(C)(C)C)nc2ccccc21.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole?
The InChIKey is VKSPUQJMAUESNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C11H13NS/c1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h5-8H,1-4H3;4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole?
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole has a molecular weight of 379.57 g/mol, XLogP of 6.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1-methylbenzimidazole is sourced from PubChem (CID 161325644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).