1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole
C238H346N30O4S4 — CID 158893227
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccc2ccccc12.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cn1c(C(C)(C)C)nc2ccccc21.Cn1ccnc1.Cn1ccnc1C(C)(C)C.Cn1cnc2ccccc21.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cocn1.c1cscn1
InChIInChI=1S/C13H15N.C12H16N2.C11H13NO.C11H13NS.C10H14.4C9H7N.C9H13N.C8H8N2.C8H14N2.4C8H12N2.C7H5NO.C7H11NO.C7H5NS.C7H11NS.10C5H12.C4H6N2.C3H3NO.C3H3NS/c1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-9(2,3)8-6-4-5-7-10-8;1-10-6-9-7-4-2-3-5-8(7)10;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-2-4-7-6(3-1)8-5-9-7;1-7(2,3)6-8-4-5-9-6;1-2-4-7-6(3-1)8-5-9-7;1-7(2,3)6-8-4-5-9-6;10*1-5(2,3)4;1-6-3-2-5-4-6;2*1-2-5-3-4-1/h4-9H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;4-8H,1-3H3;4*1-7H;4-7H,1-3H3;2-6H,1H3;5-6H,1-4H3;4*4-6H,1-3H3;1-5H;4-5H,1-3H3;1-5H;4-5H,1-3H3;10*1-4H3;2-4H,1H3;2*1-3H
InChIKeyJEMQHHOMCKFFSC-UHFFFAOYSA-N
MW3819.86 g/mol
LogP69.11
Rot. Bonds
About 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole
1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole (PubChem CID 158893227) has the molecular formula C238H346N30O4S4 and a molecular weight of 3819.86 g/mol. Its IUPAC name is 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole.
Molecular Properties
| Compound Name | 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole |
|---|---|
| PubChem CID | 158893227 |
| Molecular Formula | C238H346N30O4S4 |
| Molecular Weight | 3819.86 g/mol |
| Exact Mass | 3816.67 |
| IUPAC Name | 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole |
| SMILES | CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccc2ccccc12.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cn1c(C(C)(C)C)nc2ccccc21.Cn1ccnc1.Cn1ccnc1C(C)(C)C.Cn1cnc2ccccc21.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cocn1.c1cscn1 |
| InChI | InChI=1S/C13H15N.C12H16N2.C11H13NO.C11H13NS.C10H14.4C9H7N.C9H13N.C8H8N2.C8H14N2.4C8H12N2.C7H5NO.C7H11NO.C7H5NS.C7H11NS.10C5H12.C4H6N2.C3H3NO.C3H3NS/c1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-9(2,3)8-6-4-5-7-10-8;1-10-6-9-7-4-2-3-5-8(7)10;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-2-4-7-6(3-1)8-5-9-7;1-7(2,3)6-8-4-5-9-6;1-2-4-7-6(3-1)8-5-9-7;1-7(2,3)6-8-4-5-9-6;10*1-5(2,3)4;1-6-3-2-5-4-6;2*1-2-5-3-4-1/h4-9H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;4-8H,1-3H3;4*1-7H;4-7H,1-3H3;2-6H,1H3;5-6H,1-4H3;4*4-6H,1-3H3;1-5H;4-5H,1-3H3;1-5H;4-5H,1-3H3;10*1-4H3;2-4H,1H3;2*1-3H |
| InChIKey | JEMQHHOMCKFFSC-UHFFFAOYSA-N |
| XLogP | 69.11 |
| TPSA | 407.42 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | |
| Heavy Atoms | 276 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3819.86 |
| LogP ≤ 5 | 69.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 38 |
Frequently Asked Questions
What is the IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole?
The IUPAC name of 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole (CID 158893227) is 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole.
What is the SMILES notation for 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole?
The canonical SMILES for 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1nccc2ccccc12.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.CC(C)(C)c1nccs1.Cn1c(C(C)(C)C)nc2ccccc21.Cn1ccnc1.Cn1ccnc1C(C)(C)C.Cn1cnc2ccccc21.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cocn1.c1cscn1.
What is the InChIKey of 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole?
The InChIKey is JEMQHHOMCKFFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H16N2.C11H13NO.C11H13NS.C10H14.4C9H7N.C9H13N.C8H8N2.C8H14N2.4C8H12N2.C7H5NO.C7H11NO.C7H5NS.C7H11NS.10C5H12.C4H6N2.C3H3NO.C3H3NS/c1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-9(2,3)8-6-4-5-7-10-8;1-10-6-9-7-4-2-3-5-8(7)10;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-2-4-7-6(3-1)8-5-9-7;1-7(2,3)6-8-4-5-9-6;1-2-4-7-6(3-1)8-5-9-7;1-7(2,3)6-8-4-5-9-6;10*1-5(2,3)4;1-6-3-2-5-4-6;2*1-2-5-3-4-1/h4-9H,1-3H3;5-8H,1-4H3;2*4-7H,1-3H3;4-8H,1-3H3;4*1-7H;4-7H,1-3H3;2-6H,1H3;5-6H,1-4H3;4*4-6H,1-3H3;1-5H;4-5H,1-3H3;1-5H;4-5H,1-3H3;10*1-4H3;2-4H,1H3;2*1-3H.
What are the key properties of 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole?
1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole has a molecular weight of 3819.86 g/mol, XLogP of 69.11, 0 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole;1,3-benzoxazole;tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylisoquinoline;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-1-methylimidazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;decakis(2,2-dimethylpropane);isoquinoline;1-methylbenzimidazole;1-methylimidazole;1,3-oxazole;quinoline;1,3-thiazole is sourced from PubChem (CID 158893227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158893227 — identifiers, structure, computed properties (public domain)
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