6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole

C24H20F3NOS2 — CID 142923154

IUPAC6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
SMILESCCOc1ccc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)cc1C
InChIInChI=1S/C24H20F3NOS2/c1-3-29-21-11-9-19(12-15(21)2)30-14-16-4-10-20-22(13-16)31-23(28-20)17-5-7-18(8-6-17)24(25,26)27/h4-13H,3,14H2,1-2H3
InChIKeyHEYHVTUMFHROLP-UHFFFAOYSA-N
MW459.56 g/mol
LogP7.98
Rot. Bonds6

About 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole

6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole (PubChem CID 142923154) has the molecular formula C24H20F3NOS2 and a molecular weight of 459.56 g/mol. Its IUPAC name is 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
PubChem CID142923154
Molecular FormulaC24H20F3NOS2
Molecular Weight459.56 g/mol
Exact Mass459.09
IUPAC Name6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
SMILESCCOc1ccc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)cc1C
InChIInChI=1S/C24H20F3NOS2/c1-3-29-21-11-9-19(12-15(21)2)30-14-16-4-10-20-22(13-16)31-23(28-20)17-5-7-18(8-6-17)24(25,26)27/h4-13H,3,14H2,1-2H3
InChIKeyHEYHVTUMFHROLP-UHFFFAOYSA-N
XLogP7.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
6-methyl-2-[4-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850249
5-[(3,4-dimethylphenyl)sulfanylmethyl]-4-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 142277261
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 91282373

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole (CID 142923154) is 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole is CCOc1ccc(SCc2ccc3nc(-c4ccc(C(F)(F)F)cc4)sc3c2)cc1C.
What is the InChIKey of 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
The InChIKey is HEYHVTUMFHROLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NOS2/c1-3-29-21-11-9-19(12-15(21)2)30-14-16-4-10-20-22(13-16)31-23(28-20)17-5-7-18(8-6-17)24(25,26)27/h4-13H,3,14H2,1-2H3.
What are the key properties of 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole?
6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole has a molecular weight of 459.56 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxy-3-methylphenyl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 142923154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).