2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane
C87H136ClF3N10O2S7 — CID 158852406
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane
SMILESC.CC(C)(C)c1cc(F)cs1.CC(C)(C)c1ccon1.CC(C)(C)c1ncc(Cl)s1.CC(C)(C)c1ncc(F)s1.CC(C)(C)c1nccs1.CC(C)(C)c1sccc1F.Cc1cc(C(C)(C)C)no1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)s1.Cc1csc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C10H15N.2C8H11FS.C8H14N2.C8H13NO.2C8H13NS.C7H10ClNS.C7H10FNS.C7H11NO.C7H11NS.CH4/c1-8-5-6-9(11-7-8)10(2,3)4;1-8(2,3)7-4-6(9)5-10-7;1-8(2,3)7-6(9)4-5-10-7;1-8(2,3)7-9-5-6-10(7)4;1-6-5-7(9-10-6)8(2,3)4;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4;2*1-7(2,3)6-9-4-5(8)10-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-8-4-5-9-6;/h5-7H,1-4H3;2*4-5H,1-3H3;5-6H,1-4H3;3*5H,1-4H3;2*4H,1-3H3;2*4-5H,1-3H3;1H4
InChIKeyIZPXJCXRKVQEID-UHFFFAOYSA-N
MW1671.03 g/mol
LogP29.28
Rot. Bonds
About 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane
2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane (PubChem CID 158852406) has the molecular formula C87H136ClF3N10O2S7 and a molecular weight of 1671.03 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane.
Molecular Properties
| Compound Name | 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane |
|---|---|
| PubChem CID | 158852406 |
| Molecular Formula | C87H136ClF3N10O2S7 |
| Molecular Weight | 1671.03 g/mol |
| Exact Mass | 1668.85 |
| IUPAC Name | 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane |
| SMILES | C.CC(C)(C)c1cc(F)cs1.CC(C)(C)c1ccon1.CC(C)(C)c1ncc(Cl)s1.CC(C)(C)c1ncc(F)s1.CC(C)(C)c1nccs1.CC(C)(C)c1sccc1F.Cc1cc(C(C)(C)C)no1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)s1.Cc1csc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C |
| InChI | InChI=1S/C10H15N.2C8H11FS.C8H14N2.C8H13NO.2C8H13NS.C7H10ClNS.C7H10FNS.C7H11NO.C7H11NS.CH4/c1-8-5-6-9(11-7-8)10(2,3)4;1-8(2,3)7-4-6(9)5-10-7;1-8(2,3)7-6(9)4-5-10-7;1-8(2,3)7-9-5-6-10(7)4;1-6-5-7(9-10-6)8(2,3)4;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4;2*1-7(2,3)6-9-4-5(8)10-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-8-4-5-9-6;/h5-7H,1-4H3;2*4-5H,1-3H3;5-6H,1-4H3;3*5H,1-4H3;2*4H,1-3H3;2*4-5H,1-3H3;1H4 |
| InChIKey | IZPXJCXRKVQEID-UHFFFAOYSA-N |
| XLogP | 29.28 |
| TPSA | 147.22 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1671.03 |
| LogP ≤ 5 | 29.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane?
The IUPAC name of 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane (CID 158852406) is 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane.
What is the SMILES notation for 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane?
The canonical SMILES for 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane is C.CC(C)(C)c1cc(F)cs1.CC(C)(C)c1ccon1.CC(C)(C)c1ncc(Cl)s1.CC(C)(C)c1ncc(F)s1.CC(C)(C)c1nccs1.CC(C)(C)c1sccc1F.Cc1cc(C(C)(C)C)no1.Cc1ccc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)s1.Cc1csc(C(C)(C)C)n1.Cn1ccnc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane?
The InChIKey is IZPXJCXRKVQEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.2C8H11FS.C8H14N2.C8H13NO.2C8H13NS.C7H10ClNS.C7H10FNS.C7H11NO.C7H11NS.CH4/c1-8-5-6-9(11-7-8)10(2,3)4;1-8(2,3)7-4-6(9)5-10-7;1-8(2,3)7-6(9)4-5-10-7;1-8(2,3)7-9-5-6-10(7)4;1-6-5-7(9-10-6)8(2,3)4;1-6-5-10-7(9-6)8(2,3)4;1-6-5-9-7(10-6)8(2,3)4;2*1-7(2,3)6-9-4-5(8)10-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-8-4-5-9-6;/h5-7H,1-4H3;2*4-5H,1-3H3;5-6H,1-4H3;3*5H,1-4H3;2*4H,1-3H3;2*4-5H,1-3H3;1H4.
What are the key properties of 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane?
2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane has a molecular weight of 1671.03 g/mol, XLogP of 29.28, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-1,3-thiazole;2-tert-butyl-5-fluoro-1,3-thiazole;2-tert-butyl-3-fluorothiophene;2-tert-butyl-4-fluorothiophene;2-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1,2-oxazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methyl-1,3-thiazole;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1,3-thiazole;methane is sourced from PubChem (CID 158852406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158852406 — identifiers, structure, computed properties (public domain)
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