bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine

C63H73F9N4O2S3 — CID 159760785

IUPACbis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1nc2ccccc2s1.Cc1cc(C(C)C)ccc1OC(F)(F)F.Cc1cc(C(C)C)ccc1OC(F)(F)F.Cc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1
InChIInChI=1S/2C11H13F3O.2C11H13NS.C10H11NS.C9H10F3N/c2*1-7(2)9-4-5-10(8(3)6-9)15-11(12,13)14;2*1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12/h2*4-7H,1-3H3;2*4-7H,1-3H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyNEVSXBCFJFEKOB-UHFFFAOYSA-N
MW1185.49 g/mol
LogP22.13
Rot. Bonds8

About bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine

bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine (PubChem CID 159760785) has the molecular formula C63H73F9N4O2S3 and a molecular weight of 1185.49 g/mol. Its IUPAC name is bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namebis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine
PubChem CID159760785
Molecular FormulaC63H73F9N4O2S3
Molecular Weight1185.49 g/mol
Exact Mass1184.48
IUPAC Namebis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine
SMILESCC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1nc2ccccc2s1.Cc1cc(C(C)C)ccc1OC(F)(F)F.Cc1cc(C(C)C)ccc1OC(F)(F)F.Cc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1
InChIInChI=1S/2C11H13F3O.2C11H13NS.C10H11NS.C9H10F3N/c2*1-7(2)9-4-5-10(8(3)6-9)15-11(12,13)14;2*1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12/h2*4-7H,1-3H3;2*4-7H,1-3H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyNEVSXBCFJFEKOB-UHFFFAOYSA-N
XLogP22.13
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.49
LogP ≤ 522.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine with MolForge

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Related Compounds

1-(2-Methyl-5-(7-(2-(2-methoxy-5-methylphenyl)benzothiazol-6-yl)-9,9-dioctylfluoren-2-yl)thiophen-3-yl)-2-(2-methyl-5-phenylthiophen-3-yl)perfluorocyclopentene
CID 129833772
2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
CID 117076984
6-[2-[3-(Difluoromethoxy)phenyl]pyridin-3-yl]-1,3-benzothiazole
CID 90095319
2-[6-[6-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3-pyridinyl]naphthalen-2-yl]-6-methyl-1,3-benzothiazole
CID 146335079
2-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole
CID 146335103
2-[Difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-[5-(4-iodophenyl)-2-pyridinyl]-1,3-benzothiazole
CID 146335119
2-[Difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole
CID 146335356
2-[2-[6-[Difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]ethynyl]-6-methyl-1,3-benzothiazole
CID 146335359
2-[6-[Difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
CID 146335361
2-[6-[4-[Difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-pyridinyl]-6-methyl-1,3-benzothiazole
CID 146335404
2-[4-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(5-methyl-2-pyridinyl)-1,3-benzothiazole
CID 146335535
4-(4-tert-butyl-3,5-dimethylthiophen-2-yl)pyridine;4-tert-butyl-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole;4-tert-butyl-5-methyl-N,N-diphenylthiophen-2-amine;2-(4-tert-butyl-5-methylthiophen-2-yl)-1,3-benzothiazole;2-(4-tert-butyl-5-methylthiophen-2-yl)quinoline;4-tert-butyl-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 160187798

Frequently Asked Questions

What is the IUPAC name of bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The IUPAC name of bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine (CID 159760785) is bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The canonical SMILES for bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine is CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1nc2ccccc2s1.Cc1cc(C(C)C)ccc1OC(F)(F)F.Cc1cc(C(C)C)ccc1OC(F)(F)F.Cc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1.
What is the InChIKey of bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The InChIKey is NEVSXBCFJFEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13F3O.2C11H13NS.C10H11NS.C9H10F3N/c2*1-7(2)9-4-5-10(8(3)6-9)15-11(12,13)14;2*1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12/h2*4-7H,1-3H3;2*4-7H,1-3H3;3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine?
bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine has a molecular weight of 1185.49 g/mol, XLogP of 22.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 159760785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).