cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

C58H80N8O2S3 — CID 160842353

IUPACcumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnn1.CC(C)c1ccno1.CC(C)c1ccon1.CC(C)c1cncs1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1
InChIInChI=1S/C10H11NS.C9H12.C8H11N.C7H10N2.2C6H9NO.2C6H9NS/c1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-3-5-8-9-7;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;4*3-5H,1-2H3
InChIKeySIESAGPWVNQMOD-UHFFFAOYSA-N
MW1017.53 g/mol
LogP18.16
Rot. Bonds8

About cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (PubChem CID 160842353) has the molecular formula C58H80N8O2S3 and a molecular weight of 1017.53 g/mol. Its IUPAC name is cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Namecumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
PubChem CID160842353
Molecular FormulaC58H80N8O2S3
Molecular Weight1017.53 g/mol
Exact Mass1016.56
IUPAC Namecumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
SMILESCC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnn1.CC(C)c1ccno1.CC(C)c1ccon1.CC(C)c1cncs1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1
InChIInChI=1S/C10H11NS.C9H12.C8H11N.C7H10N2.2C6H9NO.2C6H9NS/c1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-3-5-8-9-7;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;4*3-5H,1-2H3
InChIKeySIESAGPWVNQMOD-UHFFFAOYSA-N
XLogP18.16
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.53
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

4-Propan-2-yl-1,2-oxazole;3-propan-2-ylpyrazolo[1,5-a]pyridine;tris(4-propan-2-ylpyridine);4-propan-2-ylquinoline;4-propan-2-ylthieno[2,3-b]pyridine;7-propan-2-ylthieno[3,2-b]pyridine
CID 157186773
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;2,4-dimethyl-5-propan-2-yl-1,3-thiazole;1-methyl-3-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;2-methyl-3-propan-2-yl-1H-indole;bis(3-propan-2-yl-1H-indole);3-propan-2-ylpyrazolo[1,5-a]pyridine;3-propan-2-ylpyridine
CID 157211250
4-tert-butyl-8H-quinolin-7-one;methane;4-propan-2-yl-7H-cyclopenta[b]pyridine;4-propan-2-yl-1,2-oxazole;3-propan-2-ylpyrazolo[1,5-a]pyridine;tris(4-propan-2-ylpyridine);4-propan-2-ylquinoline;4-propan-2-ylthieno[2,3-b]pyridine;7-propan-2-ylthieno[3,2-b]pyridine
CID 157423570
2,7-di(propan-2-yl)-1,3-benzothiazole;3,5-di(propan-2-yl)-1,2-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;2,4-di(propan-2-yl)pyridine;1,4-di(propan-2-yl)triazole;4-fluoro-2,5-di(propan-2-yl)-1,3-thiazole;3-methyl-1,5-di(propan-2-yl)pyrazole;2-methyl-1,5-di(propan-2-yl)pyrrole
CID 158141960
Methane;4-propan-2-yl-1,2-oxazole;3-propan-2-ylpyrazolo[1,5-a]pyridine;tris(4-propan-2-ylpyridine);4-propan-2-ylquinoline;4-propan-2-ylthieno[2,3-b]pyridine;7-propan-2-ylthieno[3,2-b]pyridine
CID 158939256
4-Methyl-5-(2-methylpropyl)-2-phenyl-1,3-thiazole;1-methyl-4-(2-methylpropyl)pyrazole;bis(2-methyl-4-(2-methylpropyl)-1,3-thiazole);3-(2-methylpropyl)-1,2-oxazole;3-(2-methylpropyl)-5-phenyl-1,2-oxazole
CID 159606204
3,3-Dimethylbutylcyclopropane;2,2-dimethylpropylcyclopropane;5-(2,2-dimethylpropyl)-4-methyl-2-phenyl-1,3-thiazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;bis(4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole);2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;3-ethyl-5-phenyl-1,2-oxazole
CID 160499861
4-tert-butyl-7H-cyclopenta[b]pyridine;4-tert-butyl-6,8-dihydro-5H-quinolin-7-one;cumene;4-propan-2-yl-1,2-oxazole;3-propan-2-ylpyrazolo[1,5-a]pyridine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;tris(4-propan-2-ylpyridine);4-propan-2-ylquinoline;4-propan-2-ylthieno[2,3-b]pyridine;7-propan-2-ylthieno[3,2-b]pyridine
CID 161275933
3-Methyl-4-propan-2-yl-1,2-oxazole;5-methyl-4-propan-2-yl-1,2-oxazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;4-methyl-5-propan-2-ylthiadiazole;2-methyl-5-propan-2-yl-1,3-thiazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-5-propan-2-yl-1,2-thiazole;4-methyl-5-propan-2-yl-1,2-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-4-propan-2-yl-1,2-thiazole;4-methyl-2-propan-2-ylthiophene;4-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-ylthiadiazole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,2-thiazole;5-propan-2-yl-1,2-thiazole
CID 161677707

Frequently Asked Questions

What is the IUPAC name of cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The IUPAC name of cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (CID 160842353) is cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnn1.CC(C)c1ccno1.CC(C)c1ccon1.CC(C)c1cncs1.CC(C)c1nc2ccccc2s1.CC(C)c1nccs1.
What is the InChIKey of cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The InChIKey is SIESAGPWVNQMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS.C9H12.C8H11N.C7H10N2.2C6H9NO.2C6H9NS/c1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-3-5-8-9-7;1-5(2)6-3-4-8-7-6;1-5(2)6-3-4-7-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6/h3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;4*3-5H,1-2H3.
What are the key properties of cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole has a molecular weight of 1017.53 g/mol, XLogP of 18.16, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-propan-2-yl-1,3-benzothiazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 160842353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).