2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole

C22H19F3N2OS2 — CID 2821894

IUPAC2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(CSc3nc4ccccc4s3)cc12
InChIInChI=1S/C22H19F3N2OS2/c1-2-3-10-28-18-12-20(22(23,24)25)26-16-9-8-14(11-15(16)18)13-29-21-27-17-6-4-5-7-19(17)30-21/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyNOTMZAIXVIGWDK-UHFFFAOYSA-N
MW448.54 g/mol
LogP7.33
Rot. Bonds7

About 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole

2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 2821894) has the molecular formula C22H19F3N2OS2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID2821894
Molecular FormulaC22H19F3N2OS2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(CSc3nc4ccccc4s3)cc12
InChIInChI=1S/C22H19F3N2OS2/c1-2-3-10-28-18-12-20(22(23,24)25)26-16-9-8-14(11-15(16)18)13-29-21-27-17-6-4-5-7-19(17)30-21/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyNOTMZAIXVIGWDK-UHFFFAOYSA-N
XLogP7.33
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{[(2-Methyl-1,3-Benzothiazol-5-Yl)oxy]methyl}quinoline
CID 73659153
2-(6-Ethoxybenzothiazol-2-ylthio)-1-(1,2,3,4-tetrahydroquinolyl)ethan-1-one
CID 1281679
4-(1,3-Benzothiazol-2-ylsulfanyl)-6-methoxy-2-methylquinoline
CID 224687
Ethyl 4-[[2,8-bis(trifluoromethyl)-4-quinolyl]oxymethyl]thiazole-2-carboxylate
CID 44572601
2-[[2-(4-Methoxyphenyl)-4-phenyl-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641875
2-[(E)-4-(4-benzyloxyphenyl)but-3-enyl]sulfanyl-1,3-benzothiazole
CID 72703281
2-[(E)-4-[4-[(4-fluorophenyl)methoxy]phenyl]but-3-enyl]sulfanyl-1,3-benzothiazole
CID 72703706
4-Methyl-2-[7-[(2-methyl-4-quinolyl)oxy]heptyl]thiazole
CID 5272770
4-Methyl-2-[7-[(4-methyl-2-quinolyl)oxy]heptyl]thiazole
CID 5272771
4-[(6-fluoro-2,3-dimethylquinolin-4-yl)oxymethyl]-2-[(1S)-1-methoxyethyl]-1,3-thiazole
CID 99785747
4-(Allyloxy)-2-((2,3-difluorobenzyl)thio)quinoline
CID 23614348
2-[(4-Fluorophenyl)methylsulfanyl]-4-prop-2-enoxyquinoline
CID 23614349

Frequently Asked Questions

What is the IUPAC name of 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole (CID 2821894) is 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole is CCCCOc1cc(C(F)(F)F)nc2ccc(CSc3nc4ccccc4s3)cc12.
What is the InChIKey of 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is NOTMZAIXVIGWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2OS2/c1-2-3-10-28-18-12-20(22(23,24)25)26-16-9-8-14(11-15(16)18)13-29-21-27-17-6-4-5-7-19(17)30-21/h4-9,11-12H,2-3,10,13H2,1H3.
What are the key properties of 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole?
2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 448.54 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 2821894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).