1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole

C28H27ClF3NO2S — CID 171074298

IUPAC1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCC(=O)c1cc(Cl)cc(C)c1C.Cc1ccc(COCc2cc(C(F)(F)F)cc3sc(C)nc23)cc1
InChIInChI=1S/C18H16F3NOS.C10H11ClO/c1-11-3-5-13(6-4-11)9-23-10-14-7-15(18(19,20)21)8-16-17(14)22-12(2)24-16;1-6-4-9(11)5-10(7(6)2)8(3)12/h3-8H,9-10H2,1-2H3;4-5H,1-3H3
InChIKeyQNYKVQYJOKZDOC-UHFFFAOYSA-N
MW534.04 g/mol
LogP8.81
Rot. Bonds5

About 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole

1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 171074298) has the molecular formula C28H27ClF3NO2S and a molecular weight of 534.04 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole
PubChem CID171074298
Molecular FormulaC28H27ClF3NO2S
Molecular Weight534.04 g/mol
Exact Mass533.14
IUPAC Name1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole
SMILESCC(=O)c1cc(Cl)cc(C)c1C.Cc1ccc(COCc2cc(C(F)(F)F)cc3sc(C)nc23)cc1
InChIInChI=1S/C18H16F3NOS.C10H11ClO/c1-11-3-5-13(6-4-11)9-23-10-14-7-15(18(19,20)21)8-16-17(14)22-12(2)24-16;1-6-4-9(11)5-10(7(6)2)8(3)12/h3-8H,9-10H2,1-2H3;4-5H,1-3H3
InChIKeyQNYKVQYJOKZDOC-UHFFFAOYSA-N
XLogP8.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 176911591
5-chloro-2-hydroxy-3-methyl-N-[4-(1,3-thiazol-2-ylmethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 176911587
1-[3-ethyl-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131276925
1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium
CID 171074362
5-chloro-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxy-N-[4-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074273
N-[4,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-2-methoxy-3-methylbenzamide;methane
CID 145405320
3-[[bis(2-methoxyethyl)amino]methyl]-5-chloro-2-hydroxy-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 171074399
1-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 2741100
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 43963354
CID 171074317
CID 171074317
1-[3-hydroxy-2-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 171027246
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 137104459

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole (CID 171074298) is 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole is CC(=O)c1cc(Cl)cc(C)c1C.Cc1ccc(COCc2cc(C(F)(F)F)cc3sc(C)nc23)cc1.
What is the InChIKey of 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is QNYKVQYJOKZDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NOS.C10H11ClO/c1-11-3-5-13(6-4-11)9-23-10-14-7-15(18(19,20)21)8-16-17(14)22-12(2)24-16;1-6-4-9(11)5-10(7(6)2)8(3)12/h3-8H,9-10H2,1-2H3;4-5H,1-3H3.
What are the key properties of 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole?
1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 534.04 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 171074298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).