6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline

C48H53N5OS3 — CID 159022298

IUPAC6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline
SMILESCC(C)c1cnc2ccccc2c1.CC(C)c1nc2ccc(C3=CCN=C3)cc2s1.COc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1
InChIInChI=1S/C14H14N2S.C12H13N.C11H13NOS.C11H13NS/c1-9(2)14-16-12-4-3-10(7-13(12)17-14)11-5-6-15-8-11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-7(2)11-12-9-5-4-8(13-3)6-10(9)14-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11/h3-5,7-9H,6H2,1-2H3;3-9H,1-2H3;4-7H,1-3H3;4-7H,1-3H3
InChIKeyJTVSYHVVYADTHV-UHFFFAOYSA-N
MW812.19 g/mol
LogP14.40
Rot. Bonds6

About 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline

6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline (PubChem CID 159022298) has the molecular formula C48H53N5OS3 and a molecular weight of 812.19 g/mol. Its IUPAC name is 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline.

Molecular Properties

Compound Name6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline
PubChem CID159022298
Molecular FormulaC48H53N5OS3
Molecular Weight812.19 g/mol
Exact Mass811.34
IUPAC Name6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline
SMILESCC(C)c1cnc2ccccc2c1.CC(C)c1nc2ccc(C3=CCN=C3)cc2s1.COc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1
InChIInChI=1S/C14H14N2S.C12H13N.C11H13NOS.C11H13NS/c1-9(2)14-16-12-4-3-10(7-13(12)17-14)11-5-6-15-8-11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-7(2)11-12-9-5-4-8(13-3)6-10(9)14-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11/h3-5,7-9H,6H2,1-2H3;3-9H,1-2H3;4-7H,1-3H3;4-7H,1-3H3
InChIKeyJTVSYHVVYADTHV-UHFFFAOYSA-N
XLogP14.40
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.19
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline with MolForge

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Related Compounds

2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
CID 164618723
2-[6-(6-Fluoro-4-methyl-3,4-dihydropyridin-3-yl)-5-methyl-3-pyridinyl]-6-methoxy-1,3-benzothiazole
CID 146253024
Bis(6-methyl-2-propan-2-yl-1,3-benzothiazole);bis(2-methyl-4-propan-2-yl-1-(trifluoromethoxy)benzene);2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-5-(trifluoromethyl)pyridine
CID 159760785
4-(4-tert-butyl-3,5-dimethylthiophen-2-yl)pyridine;4-tert-butyl-2-(4-methoxyphenyl)-5-methyl-1,3-thiazole;4-tert-butyl-5-methyl-N,N-diphenylthiophen-2-amine;2-(4-tert-butyl-5-methylthiophen-2-yl)-1,3-benzothiazole;2-(4-tert-butyl-5-methylthiophen-2-yl)quinoline;4-tert-butyl-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 160187798
4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]butan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 175960568
4-[(2R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propan-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 175960571
2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole
CID 171037375
6-Methoxy-2-[5-(trifluoromethyl)acridin-2-yl]-1,3-benzothiazole;1,3-thiazole
CID 161982014
2-(8-Methoxy-5-methylphenanthridin-5-ium-2-yl)-1,3-benzothiazole
CID 164618724
[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane
CID 177413030
2-[2-[[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 10128962
6-Ethoxy-2-(5,6,7,8-tetrahydroquinolin-8-ylsulfanyl)-1,3-benzothiazole
CID 13712197

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline?
The IUPAC name of 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline (CID 159022298) is 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline.
What is the SMILES notation for 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline?
The canonical SMILES for 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline is CC(C)c1cnc2ccccc2c1.CC(C)c1nc2ccc(C3=CCN=C3)cc2s1.COc1ccc2nc(C(C)C)sc2c1.Cc1ccc2nc(C(C)C)sc2c1.
What is the InChIKey of 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline?
The InChIKey is JTVSYHVVYADTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S.C12H13N.C11H13NOS.C11H13NS/c1-9(2)14-16-12-4-3-10(7-13(12)17-14)11-5-6-15-8-11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-7(2)11-12-9-5-4-8(13-3)6-10(9)14-11;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11/h3-5,7-9H,6H2,1-2H3;3-9H,1-2H3;4-7H,1-3H3;4-7H,1-3H3.
What are the key properties of 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline?
6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline has a molecular weight of 812.19 g/mol, XLogP of 14.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-propan-2-yl-1,3-benzothiazole;6-methyl-2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-6-(2H-pyrrol-4-yl)-1,3-benzothiazole;3-propan-2-ylquinoline is sourced from PubChem (CID 159022298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).