2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline

C27H34N2S — CID 158344750

IUPAC2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline
SMILESCC(C)(C)c1nc2ccccc2s1.Cc1cc2ccc(C(C)(C)C)nc2c(C)c1C
InChIInChI=1S/C16H21N.C11H13NS/c1-10-9-13-7-8-14(16(4,5)6)17-15(13)12(3)11(10)2;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h7-9H,1-6H3;4-7H,1-3H3
InChIKeyGRPAFRDQTRPANI-UHFFFAOYSA-N
MW418.65 g/mol
LogP8.05
Rot. Bonds

About 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline (PubChem CID 158344750) has the molecular formula C27H34N2S and a molecular weight of 418.65 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline.

Molecular Properties

Compound Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline
PubChem CID158344750
Molecular FormulaC27H34N2S
Molecular Weight418.65 g/mol
Exact Mass418.24
IUPAC Name2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline
SMILESCC(C)(C)c1nc2ccccc2s1.Cc1cc2ccc(C(C)(C)C)nc2c(C)c1C
InChIInChI=1S/C16H21N.C11H13NS/c1-10-9-13-7-8-14(16(4,5)6)17-15(13)12(3)11(10)2;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h7-9H,1-6H3;4-7H,1-3H3
InChIKeyGRPAFRDQTRPANI-UHFFFAOYSA-N
XLogP8.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-methylbenzimidazole
CID 161325644
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
2-tert-butylquinoline;methane
CID 164995315
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
2-(2,8-dichloro-7-methylquinolin-3-yl)-1,3-benzothiazole
CID 155806756
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
2,4-ditert-butyl-1,3-benzothiazole
CID 150117691
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653
(2-tert-butyl-1,3-benzothiazol-5-yl)methanamine
CID 82286426
2-tert-butyl-1,3-benzothiazole-5-carbonitrile
CID 117308454

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline?
The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline (CID 158344750) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline.
What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline?
The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline is CC(C)(C)c1nc2ccccc2s1.Cc1cc2ccc(C(C)(C)C)nc2c(C)c1C.
What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline?
The InChIKey is GRPAFRDQTRPANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N.C11H13NS/c1-10-9-13-7-8-14(16(4,5)6)17-15(13)12(3)11(10)2;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h7-9H,1-6H3;4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline?
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline has a molecular weight of 418.65 g/mol, XLogP of 8.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-6,7,8-trimethylquinoline is sourced from PubChem (CID 158344750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).