5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole

C98H112F3N9O3S4 — CID 167638320

IUPAC5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2c1N=C(C(F)(F)F)C2.CC(C)(C)c1cccc2ncsc12.CC(C)c1ccc2ocnc2c1.CC(C)c1cccc2scnc12.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C13H14F3N.C12H15N.C11H13NO.2C11H13NS.2C10H11NO.2C10H11NS/c1-12(2,3)9-6-4-5-8-7-10(13(14,15)16)17-11(8)9;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10/h4-6H,7H2,1-3H3;4-5,7-8H,6H2,1-3H3;3*4-7H,1-3H3;4*3-7H,1-2H3
InChIKeyOUJVJBHOFMTWEF-UHFFFAOYSA-N
MW1649.30 g/mol
LogP30.47
Rot. Bonds4

About 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole

5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole (PubChem CID 167638320) has the molecular formula C98H112F3N9O3S4 and a molecular weight of 1649.30 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole
PubChem CID167638320
Molecular FormulaC98H112F3N9O3S4
Molecular Weight1649.30 g/mol
Exact Mass1647.77
IUPAC Name5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2c1N=C(C(F)(F)F)C2.CC(C)(C)c1cccc2ncsc12.CC(C)c1ccc2ocnc2c1.CC(C)c1cccc2scnc12.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1
InChIInChI=1S/C13H14F3N.C12H15N.C11H13NO.2C11H13NS.2C10H11NO.2C10H11NS/c1-12(2,3)9-6-4-5-8-7-10(13(14,15)16)17-11(8)9;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10/h4-6H,7H2,1-3H3;4-5,7-8H,6H2,1-3H3;3*4-7H,1-3H3;4*3-7H,1-2H3
InChIKeyOUJVJBHOFMTWEF-UHFFFAOYSA-N
XLogP30.47
TPSA154.37 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.30
LogP ≤ 530.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole with MolForge

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Related Compounds

6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]propan-2-yl]phenyl]-1,3-benzoxazole
CID 57957960
3,3-difluoro-6-methyl-1,2-dihydroindene;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzoxathiole;2,6-dimethyl-1,3-benzoxazole;2-fluoro-2,6-dimethyl-3H-1-benzofuran;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxathiole;6-methyl-1,3-benzoxazole;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;6-methyl-2,3-dihydro-1-benzofuran;tris(5-methyl-2,3-dihydro-1H-indene);3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene;6-methyl-1H-indene;5-methyl-3H-indole;2-methylnaphthalene;3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;6-methyl-1,2,3,4-tetrahydronaphthalene;2,3,6-trimethyl-1H-indene
CID 157127380
5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-chloro-2-propan-2-yl-1,3-benzothiazole;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-3H-pyrrole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzoxazole
CID 157280134
Benzo[g][1,3]benzoxazole;6-fluoro-1,3-benzoxazole;2-(methoxymethyl)-1,3-benzoxazole;2-(4-methoxyphenyl)-1,3-benzoxazole;6-methyl-1,3-benzoxazole;2-methyl-6-phenyl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-propan-2-yl-1,3-benzoxazole;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2,5,6-trimethyl-1,3-benzoxazole
CID 157837042
Benzo[g][1,3]benzothiazol-2-yl-dimethyl-(8-methylnaphthalen-2-yl)silane;benzo[g][1,3]benzothiazol-2-yl-dimethyl-naphthalen-1-ylsilane;benzo[g][1,3]benzothiazol-2-yl-dimethyl-[4-(trifluoromethyl)phenyl]silane;benzo[g][1,3]benzoxazol-2-yl-dimethyl-(4-phenylphenyl)silane;benzo[g][1,3]benzoxazol-2-yl-dimethyl-phenylsilane;1,3-benzothiazol-2-yl-dimethyl-thiophen-3-ylsilane;(5-tert-butylthiophen-3-yl)-dimethyl-(6-methyl-1,3-benzothiazol-2-yl)silane;dimethyl-(7-methyl-1,3-benzothiazol-2-yl)-(5-methylthiophen-3-yl)silane
CID 157912259
5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746
5-chloro-2-propan-2-yl-1,3-benzothiazole;6-chloro-2-propan-2-yl-1,3-benzothiazole;6-fluoro-2-propan-2-yl-1,3-benzoxazole;6-methyl-2-propan-2-yl-1,3-benzoxazole;4-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-3H-pyrrole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzoxazole
CID 157953012
5-tert-butyl-2-[5-(5-tert-butyl-3H-indol-2-yl)thieno[3,2-b]thiophen-2-yl]-3H-indole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[5-(5,7-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3,6-diphenylthieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzoxazole;2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole;2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 158300514
6-chloro-2-propan-2-yl-1,3-benzothiazole;methane;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);5-methyl-2-propan-2-yl-1,3-benzoxazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 158364458
methane;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-benzoxazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 158586125
5-chloro-2-propan-2-yl-1,3-benzothiazole;6-chloro-2-propan-2-yl-1,3-benzothiazole;6-fluoro-2-propan-2-yl-1,3-benzoxazole;4-fluoro-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-1,3-benzoxazole;4-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzoxazole
CID 158733834
N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-[2-(2-ethoxyethoxy)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-[2-(2-ethoxyethoxy)ethyl]-3,3-dimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;methane;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;trifluoroborane;tris(trifluoromethanesulfonate);fluoride
CID 158865230

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole (CID 167638320) is 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole is CC(C)(C)c1ccc2c(c1)N=CC2.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccc2scnc2c1.CC(C)(C)c1cccc2c1N=C(C(F)(F)F)C2.CC(C)(C)c1cccc2ncsc12.CC(C)c1ccc2ocnc2c1.CC(C)c1cccc2scnc12.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.
What is the InChIKey of 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole?
The InChIKey is OUJVJBHOFMTWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N.C12H15N.C11H13NO.2C11H13NS.2C10H11NO.2C10H11NS/c1-12(2,3)9-6-4-5-8-7-10(13(14,15)16)17-11(8)9;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-4-3-5-9-10(8)11-6-12-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10/h4-6H,7H2,1-3H3;4-5,7-8H,6H2,1-3H3;3*4-7H,1-3H3;4*3-7H,1-2H3.
What are the key properties of 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole?
5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole has a molecular weight of 1649.30 g/mol, XLogP of 30.47, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-3H-indole;7-tert-butyl-2-(trifluoromethyl)-3H-indole;2-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 167638320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).