5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene

C153H192BrClF5N9O7S6 — CID 158699805

IUPAC5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
SMILESCC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1nc(-c2ccccc2)ns1.CC(C)c1nc2ccccc2s1.CC(C)c1ncc(-c2ncccn2)s1.CC(C)c1ncc(Br)s1.CC(C)c1nccs1.CCC(=O)c1ccc(C(C)C)cc1.CCOC(=O)c1cccc(C(C)C)c1.CNC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C12H16O2.C12H16O.C11H12N2S.C11H15NO.C11H14O2.C11H14O.C10H11F3.C10H11N3S.C10H11NS.C9H11Cl.2C9H11F.C9H12.C7H10S.C6H8BrNS.C6H9NS/c1-4-14-12(13)11-7-5-6-10(8-11)9(2)3;1-4-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)11-12-10(13-14-11)9-6-4-3-5-7-9;1-8(2)9-5-4-6-10(7-9)11(13)12-3;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)10-13-6-8(14-10)9-11-4-3-5-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8-7;1-4(2)6-8-3-5(7)9-6;1-5(2)6-7-3-4-8-6/h5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;3-8H,1-2H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;3-4H,1-2H3;3-5H,1-2H3
InChIKeyIHJYYNQKUCHPLL-UHFFFAOYSA-N
MW2672.02 g/mol
LogP47.81
Rot. Bonds25

About 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene

5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene (PubChem CID 158699805) has the molecular formula C153H192BrClF5N9O7S6 and a molecular weight of 2672.02 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
PubChem CID158699805
Molecular FormulaC153H192BrClF5N9O7S6
Molecular Weight2672.02 g/mol
Exact Mass2668.21
IUPAC Name5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
SMILESCC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1nc(-c2ccccc2)ns1.CC(C)c1nc2ccccc2s1.CC(C)c1ncc(-c2ncccn2)s1.CC(C)c1ncc(Br)s1.CC(C)c1nccs1.CCC(=O)c1ccc(C(C)C)cc1.CCOC(=O)c1cccc(C(C)C)c1.CNC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C12H16O2.C12H16O.C11H12N2S.C11H15NO.C11H14O2.C11H14O.C10H11F3.C10H11N3S.C10H11NS.C9H11Cl.2C9H11F.C9H12.C7H10S.C6H8BrNS.C6H9NS/c1-4-14-12(13)11-7-5-6-10(8-11)9(2)3;1-4-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)11-12-10(13-14-11)9-6-4-3-5-7-9;1-8(2)9-5-4-6-10(7-9)11(13)12-3;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)10-13-6-8(14-10)9-11-4-3-5-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8-7;1-4(2)6-8-3-5(7)9-6;1-5(2)6-7-3-4-8-6/h5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;3-8H,1-2H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;3-4H,1-2H3;3-5H,1-2H3
InChIKeyIHJYYNQKUCHPLL-UHFFFAOYSA-N
XLogP47.81
TPSA218.96 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms182
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002672.02
LogP ≤ 547.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene?
The IUPAC name of 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene (CID 158699805) is 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene?
The canonical SMILES for 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene is CC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1cccs1.CC(C)c1nc(-c2ccccc2)ns1.CC(C)c1nc2ccccc2s1.CC(C)c1ncc(-c2ncccn2)s1.CC(C)c1ncc(Br)s1.CC(C)c1nccs1.CCC(=O)c1ccc(C(C)C)cc1.CCOC(=O)c1cccc(C(C)C)c1.CNC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene?
The InChIKey is IHJYYNQKUCHPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C12H16O.C11H12N2S.C11H15NO.C11H14O2.C11H14O.C10H11F3.C10H11N3S.C10H11NS.C9H11Cl.2C9H11F.C9H12.C7H10S.C6H8BrNS.C6H9NS/c1-4-14-12(13)11-7-5-6-10(8-11)9(2)3;1-4-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)11-12-10(13-14-11)9-6-4-3-5-7-9;1-8(2)9-5-4-6-10(7-9)11(13)12-3;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-7(2)10-13-6-8(14-10)9-11-4-3-5-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8-7;1-4(2)6-8-3-5(7)9-6;1-5(2)6-7-3-4-8-6/h5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;3-8H,1-2H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3*3-7H,1-2H3;3-8H,1-2H3;3-6H,1-2H3;3-4H,1-2H3;3-5H,1-2H3.
What are the key properties of 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene?
5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene has a molecular weight of 2672.02 g/mol, XLogP of 47.81, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yl-1,3-thiazole;1-chloro-3-propan-2-ylbenzene;cumene;ethyl 3-propan-2-ylbenzoate;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;N-methyl-3-propan-2-ylbenzamide;methyl 4-propan-2-ylbenzoate;3-phenyl-5-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;1-(4-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)propan-1-one;2-propan-2-yl-5-pyrimidin-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 158699805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).