2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole
C78H130N6O3S5 — CID 159961461
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole
SMILESCC(C)c1cc(C(C)C)sn1.CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1.CC(C)c1nsc(C(C)C)n1.Cc1cc(C(C)C)oc1C(C)C.Cc1nc(C(C)(C)C)sc1C(C)C.Cc1nc(C(C)C)oc1C(C)C
InChIInChI=1S/C11H19NS.C11H18O.C10H17NO.C10H16O.C10H16S.2C9H15NS.C8H14N2S/c1-7(2)9-8(3)12-10(13-9)11(4,5)6;1-7(2)10-6-9(5)11(12-10)8(3)4;1-6(2)9-8(5)11-10(12-9)7(3)4;2*1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;1-5(2)7-9-8(6(3)4)11-10-7/h7H,1-6H3;6-8H,1-5H3;6-7H,1-5H3;2*5-8H,1-4H3;2*5-7H,1-4H3;5-6H,1-4H3
InChIKeyODJRXKTUXPMLRB-UHFFFAOYSA-N
MW1360.27 g/mol
LogP28.02
Rot. Bonds15
About 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole
2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole (PubChem CID 159961461) has the molecular formula C78H130N6O3S5 and a molecular weight of 1360.27 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole.
Molecular Properties
| Compound Name | 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole |
|---|---|
| PubChem CID | 159961461 |
| Molecular Formula | C78H130N6O3S5 |
| Molecular Weight | 1360.27 g/mol |
| Exact Mass | 1358.88 |
| IUPAC Name | 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole |
| SMILES | CC(C)c1cc(C(C)C)sn1.CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1.CC(C)c1nsc(C(C)C)n1.Cc1cc(C(C)C)oc1C(C)C.Cc1nc(C(C)(C)C)sc1C(C)C.Cc1nc(C(C)C)oc1C(C)C |
| InChI | InChI=1S/C11H19NS.C11H18O.C10H17NO.C10H16O.C10H16S.2C9H15NS.C8H14N2S/c1-7(2)9-8(3)12-10(13-9)11(4,5)6;1-7(2)10-6-9(5)11(12-10)8(3)4;1-6(2)9-8(5)11-10(12-9)7(3)4;2*1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;1-5(2)7-9-8(6(3)4)11-10-7/h7H,1-6H3;6-8H,1-5H3;6-7H,1-5H3;2*5-8H,1-4H3;2*5-7H,1-4H3;5-6H,1-4H3 |
| InChIKey | ODJRXKTUXPMLRB-UHFFFAOYSA-N |
| XLogP | 28.02 |
| TPSA | 116.76 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1360.27 |
| LogP ≤ 5 | 28.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole?
The IUPAC name of 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole (CID 159961461) is 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole.
What is the SMILES notation for 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole?
The canonical SMILES for 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole is CC(C)c1cc(C(C)C)sn1.CC(C)c1ccc(C(C)C)o1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cnc(C(C)C)s1.CC(C)c1nsc(C(C)C)n1.Cc1cc(C(C)C)oc1C(C)C.Cc1nc(C(C)(C)C)sc1C(C)C.Cc1nc(C(C)C)oc1C(C)C.
What is the InChIKey of 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole?
The InChIKey is ODJRXKTUXPMLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS.C11H18O.C10H17NO.C10H16O.C10H16S.2C9H15NS.C8H14N2S/c1-7(2)9-8(3)12-10(13-9)11(4,5)6;1-7(2)10-6-9(5)11(12-10)8(3)4;1-6(2)9-8(5)11-10(12-9)7(3)4;2*1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-9(7(3)4)11-10-8;1-5(2)7-9-8(6(3)4)11-10-7/h7H,1-6H3;6-8H,1-5H3;6-7H,1-5H3;2*5-8H,1-4H3;2*5-7H,1-4H3;5-6H,1-4H3.
What are the key properties of 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole?
2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole has a molecular weight of 1360.27 g/mol, XLogP of 28.02, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-5-propan-2-yl-1,3-thiazole;2,5-di(propan-2-yl)furan;3,5-di(propan-2-yl)-1,2,4-thiadiazole;2,5-di(propan-2-yl)-1,3-thiazole;3,5-di(propan-2-yl)-1,2-thiazole;2,5-di(propan-2-yl)thiophene;3-methyl-2,5-di(propan-2-yl)furan;4-methyl-2,5-di(propan-2-yl)-1,3-oxazole is sourced from PubChem (CID 159961461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159961461 — identifiers, structure, computed properties (public domain)
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