1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole

C85H120N8O3S3 — CID 157108600

IUPAC1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
SMILESC1CCCCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.c1ccc2[nH]ncc2c1.c1ccc2nocc2c1.c1ccc2nscc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1
InChIInChI=1S/C10H11NO.C10H11NS.C7H6N2.2C7H5NO.2C7H5NS.C6H12.6C4H10/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;6*1-4(2)3/h2*3-7H,1-2H3;1-5H,(H,8,9);4*1-5H;1-6H2;6*4H,1-3H3
InChIKeyAGOWGTFASYYRNM-UHFFFAOYSA-N
MW1398.15 g/mol
LogP28.50
Rot. Bonds2

About 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole

1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole (PubChem CID 157108600) has the molecular formula C85H120N8O3S3 and a molecular weight of 1398.15 g/mol. Its IUPAC name is 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
PubChem CID157108600
Molecular FormulaC85H120N8O3S3
Molecular Weight1398.15 g/mol
Exact Mass1396.86
IUPAC Name1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
SMILESC1CCCCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.c1ccc2[nH]ncc2c1.c1ccc2nocc2c1.c1ccc2nscc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1
InChIInChI=1S/C10H11NO.C10H11NS.C7H6N2.2C7H5NO.2C7H5NS.C6H12.6C4H10/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;6*1-4(2)3/h2*3-7H,1-2H3;1-5H,(H,8,9);4*1-5H;1-6H2;6*4H,1-3H3
InChIKeyAGOWGTFASYYRNM-UHFFFAOYSA-N
XLogP28.50
TPSA145.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.15
LogP ≤ 528.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole with MolForge

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Related Compounds

2-[5-(2H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-1-(2H-indazol-3-yl)-1-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-1,3-benzoxazole
CID 141196721
2-[3-(1,3-Benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-4-cinnolin-3-yl-6-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-4-(1,2-thiazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 141373171
1,2-Benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;nonakis(2-methylpropane);morpholine;oxane;piperazine;piperidine;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 157053936
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;4H-imidazole;1H-indene;3H-indole;oxadiazole;3H-pyrazole;thiadiazole
CID 157108850
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
2-methylfuran;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 157259763
azane;bis(1H-benzimidazole);bis(1-benzofuran);bis(1,2-benzothiazole);bis(1,3-benzothiazole);bis(1-benzothiophene);bis(1,2-benzoxazole);bis(1,3-benzoxazole);octadecakis(2,2-dimethylpropane);ethane;bis(1H-indazole);bis(1H-indole)
CID 157415310
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole
CID 157463318
1-(1-benzofuran-3-yl)ethanone;1-(2,3-dihydro-1-benzofuran-3-yl)ethanone;1-(1H-indazol-3-yl)ethanone;1-(1H-indol-3-yl)ethanone;1-(1,2-oxazol-4-yl)ethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone;1-(1H-pyrrol-3-yl)ethanone;1-(1,2-thiazol-4-yl)ethanone;1-(1,3-thiazol-4-yl)ethanone
CID 157597608
1-benzofuran;1-benzothiophene;1,3-dimethylindazole;ethane;1-methyl-2,3-dihydroindole;bis(1-methylindole);hexakis(2-methylpropane);1-methyl-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzimidazole;1-methyl-3-propan-2-ylindazole;2-methyl-3-propan-2-ylindazole;2-methyl-1-propan-2-ylisoindole;2-propan-2-yl-3a,7a-dihydro-3H-isoindol-1-one;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-1,2-benzoxazole
CID 157664541
1-Benzofuran;1,2,3-benzothiadiazole;bis(1-benzothiophene);2,3-dihydro-1-benzothiophene;2,3-dihydro-1-benzothiophene 1,1-dioxide;1,2-dimethylbenzimidazole;1,3-dimethylindazole;ethane;2-methyl-1,3-benzothiazole;3-methyl-1,2-benzothiazole;1-methylbenzotriazole;1-methyl-2,3-dihydroindole;bis(1-methylindole);heptadecakis(2-methylpropane);1-methyl-2-propan-2-ylbenzimidazole;1-methylpyrrolidine;oxolane;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-benzothiazole;2-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-1,2-benzoxazole;thiolane
CID 157700075
Ethane;4-methyl-1-benzofuran;4-methyl-1,2,3-benzothiadiazole;4-methyl-1,2-benzothiazole;4-methyl-1,3-benzothiazole;4-methyl-1-benzothiophene;4-methyl-1,2,3-benzoxadiazole;4-methyl-1,2-benzoxazole;4-methyl-1,3-benzoxazole
CID 157723447

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole (CID 157108600) is 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole is C1CCCCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.c1ccc2[nH]ncc2c1.c1ccc2nocc2c1.c1ccc2nscc2c1.c1ccc2oncc2c1.c1ccc2sncc2c1.
What is the InChIKey of 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
The InChIKey is AGOWGTFASYYRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H11NS.C7H6N2.2C7H5NO.2C7H5NS.C6H12.6C4H10/c2*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;6*1-4(2)3/h2*3-7H,1-2H3;1-5H,(H,8,9);4*1-5H;1-6H2;6*4H,1-3H3.
What are the key properties of 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole?
1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole has a molecular weight of 1398.15 g/mol, XLogP of 28.50, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole;2,1-benzothiazole;1,2-benzoxazole;2,1-benzoxazole;cyclohexane;1H-indazole;hexakis(2-methylpropane);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 157108600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).