2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine

C72H71N7OS2 — CID 159047395

IUPAC2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nc3ccccc3s2)cc1.CC(C)(C)c1ccc(-c2nc3ncccc3o2)cc1.CC(C)(C)c1ccc(-c2nc3ncccc3s2)cc1
InChIInChI=1S/C23H22N2.C17H17NS.C16H16N2O.C16H16N2S/c1-23(2,3)18-15-13-17(14-16-18)22-24-20-11-7-8-12-21(20)25(22)19-9-5-4-6-10-19;1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;2*1-16(2,3)12-8-6-11(7-9-12)15-18-14-13(19-15)5-4-10-17-14/h4-16H,1-3H3;4-11H,1-3H3;2*4-10H,1-3H3
InChIKeyJWVDVWSZQPDGOX-UHFFFAOYSA-N
MW1114.54 g/mol
LogP20.09
Rot. Bonds5

About 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine

2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 159047395) has the molecular formula C72H71N7OS2 and a molecular weight of 1114.54 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine
PubChem CID159047395
Molecular FormulaC72H71N7OS2
Molecular Weight1114.54 g/mol
Exact Mass1113.52
IUPAC Name2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine
SMILESCC(C)(C)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nc3ccccc3s2)cc1.CC(C)(C)c1ccc(-c2nc3ncccc3o2)cc1.CC(C)(C)c1ccc(-c2nc3ncccc3s2)cc1
InChIInChI=1S/C23H22N2.C17H17NS.C16H16N2O.C16H16N2S/c1-23(2,3)18-15-13-17(14-16-18)22-24-20-11-7-8-12-21(20)25(22)19-9-5-4-6-10-19;1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;2*1-16(2,3)12-8-6-11(7-9-12)15-18-14-13(19-15)5-4-10-17-14/h4-16H,1-3H3;4-11H,1-3H3;2*4-10H,1-3H3
InChIKeyJWVDVWSZQPDGOX-UHFFFAOYSA-N
XLogP20.09
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.54
LogP ≤ 520.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine with MolForge

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole;10-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-9,9-dimethylacridine;2-[3-(9,9-dimethylacridin-10-yl)-5-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
CID 160956737
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-naphthalen-2-yl-1,3-benzoxazole;2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 160563783
2-[4-(6,10-diphenylphenanthridin-3-yl)phenyl]-1,3-benzothiazole;2-[4-(6,10-diphenylphenanthridin-3-yl)phenyl]-1,3-benzoxazole;6,10-diphenyl-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthridine;methane
CID 159000306
4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine;6-phenyl-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine;2-[4-(6-phenyl-[1,2,5]thiadiazolo[3,4-k]phenanthridin-4-yl)phenyl]-1,3-benzoxazole
CID 167710834
2-[6-(1,3-benzothiazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzothiazole;2-[6-(1,3-benzoxazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzoxazole;2-[1,6-bis(9,9-dimethylacridin-10-yl)-8-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenanthren-3-yl]-[1,3]oxazolo[5,4-b]pyridine;10-[6-(9,9-dimethylacridin-10-yl)-3,8-bis(1-phenylbenzimidazol-2-yl)phenanthren-1-yl]-9,9-dimethylacridine
CID 157063066
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
2-[3-[4-(3-dibenzofuran-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzothiazole;2-[4-[4-(3-dibenzofuran-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole;4-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine
CID 161006828
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597
3-phenyl-2-[4-[tris[4-(3-phenylimidazo[4,5-b]pyrazin-2-yl)phenyl]methyl]phenyl]imidazo[4,5-b]pyrazine;3-phenyl-2-[4-[tris[4-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]methyl]phenyl]imidazo[4,5-b]pyridine;tetrakis[4-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]silane;2-[4-[tris[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]oxazolo[5,4-b]pyridine;2-[4-[tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]methyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine;2-[4-[2,4,5-tris[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-b]pyridine
CID 161183614
2-(3,5-ditert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine
CID 22754795
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-phenylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole
CID 157419914
3,11-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,8,10,16-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
CID 123507806

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine (CID 159047395) is 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine is CC(C)(C)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nc3ccccc3s2)cc1.CC(C)(C)c1ccc(-c2nc3ncccc3o2)cc1.CC(C)(C)c1ccc(-c2nc3ncccc3s2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is JWVDVWSZQPDGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2.C17H17NS.C16H16N2O.C16H16N2S/c1-23(2,3)18-15-13-17(14-16-18)22-24-20-11-7-8-12-21(20)25(22)19-9-5-4-6-10-19;1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16;2*1-16(2,3)12-8-6-11(7-9-12)15-18-14-13(19-15)5-4-10-17-14/h4-16H,1-3H3;4-11H,1-3H3;2*4-10H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine?
2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 1114.54 g/mol, XLogP of 20.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1,3-benzothiazole;2-(4-tert-butylphenyl)-[1,3]oxazolo[4,5-b]pyridine;2-(4-tert-butylphenyl)-1-phenylbenzimidazole;2-(4-tert-butylphenyl)-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 159047395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).