potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride

C32H28ClF2KN2O2S2 — CID 159291183

IUPACpotassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride
SMILESCOc1ccc(C)cc1-c1nsc2cc(Cl)c(C)cc12.COc1ccc(C)cc1-c1nsc2cc(F)c(C)cc12.[F-].[K+]
InChIInChI=1S/C16H14ClNOS.C16H14FNOS.FH.K/c2*1-9-4-5-14(19-3)11(6-9)16-12-7-10(2)13(17)8-15(12)20-18-16;;/h2*4-8H,1-3H3;1H;/q;;;+1/p-1
InChIKeyLADIWPVWIGIPNL-UHFFFAOYSA-M
MW649.27 g/mol
LogP3.98
Rot. Bonds4

About potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride

potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride (PubChem CID 159291183) has the molecular formula C32H28ClF2KN2O2S2 and a molecular weight of 649.27 g/mol. Its IUPAC name is potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride.

Molecular Properties

Compound Namepotassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride
PubChem CID159291183
Molecular FormulaC32H28ClF2KN2O2S2
Molecular Weight649.27 g/mol
Exact Mass648.09
IUPAC Namepotassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride
SMILESCOc1ccc(C)cc1-c1nsc2cc(Cl)c(C)cc12.COc1ccc(C)cc1-c1nsc2cc(F)c(C)cc12.[F-].[K+]
InChIInChI=1S/C16H14ClNOS.C16H14FNOS.FH.K/c2*1-9-4-5-14(19-3)11(6-9)16-12-7-10(2)13(17)8-15(12)20-18-16;;/h2*4-8H,1-3H3;1H;/q;;;+1/p-1
InChIKeyLADIWPVWIGIPNL-UHFFFAOYSA-M
XLogP3.98
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride with MolForge

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Related Compounds

3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 11154742
5,6-dimethoxy-3-(4-methylphenyl)-1,2-benzothiazole
CID 13270208
6-chloro-5-methyl-1,2-benzothiazol-3-amine
CID 58841117
5-(2-methoxy-5-methylphenyl)-1,2-thiazol-3-amine
CID 83910475
1,2-difluoro-3-(2-methoxy-5-methylphenyl)-5-methylbenzene
CID 143974540
(2-chloro-4-fluoro-5-methylphenyl)-(2-methoxy-5-methylphenyl)methanol
CID 81045703
2-chloro-5-(2-methoxy-5-methylphenyl)-1,3,4-thiadiazole
CID 63386396
4-(2-methoxy-5-methylphenyl)-6-methylpyrimidin-5-amine
CID 82391060
ethane;1,2,3,4,5-pentafluoro-6-(2-methoxy-5-methylphenyl)benzene
CID 144565369
1,2-difluoro-3-(2-methoxy-5-methylphenyl)benzene
CID 119008947
3-(2-methoxy-5-methylphenyl)-4-methyl-1,2-oxazol-5-amine
CID 62505613
2-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]ethanamine
CID 28709823

Frequently Asked Questions

What is the IUPAC name of potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride?
The IUPAC name of potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride (CID 159291183) is potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride.
What is the SMILES notation for potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride?
The canonical SMILES for potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride is COc1ccc(C)cc1-c1nsc2cc(Cl)c(C)cc12.COc1ccc(C)cc1-c1nsc2cc(F)c(C)cc12.[F-].[K+].
What is the InChIKey of potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride?
The InChIKey is LADIWPVWIGIPNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClNOS.C16H14FNOS.FH.K/c2*1-9-4-5-14(19-3)11(6-9)16-12-7-10(2)13(17)8-15(12)20-18-16;;/h2*4-8H,1-3H3;1H;/q;;;+1/p-1.
What are the key properties of potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride?
potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride has a molecular weight of 649.27 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;6-chloro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;6-fluoro-3-(2-methoxy-5-methylphenyl)-5-methyl-1,2-benzothiazole;fluoride is sourced from PubChem (CID 159291183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).