N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide

C20H19F3N2OS — CID 155569209

IUPACN-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
SMILESCCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIInChI=1S/C20H19F3N2OS/c1-2-3-6-12-25-16-10-4-5-11-17(16)27-19(25)24-18(26)14-8-7-9-15(13-14)20(21,22)23/h4-5,7-11,13H,2-3,6,12H2,1H3/b24-19-
InChIKeyCJYYPZJJGLDCDK-CLCOLTQESA-N
MW392.45 g/mol
LogP5.65
Rot. Bonds5

About N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide

N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide (PubChem CID 155569209) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
PubChem CID155569209
Molecular FormulaC20H19F3N2OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC NameN-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
SMILESCCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21
InChIInChI=1S/C20H19F3N2OS/c1-2-3-6-12-25-16-10-4-5-11-17(16)27-19(25)24-18(26)14-8-7-9-15(13-14)20(21,22)23/h4-5,7-11,13H,2-3,6,12H2,1H3/b24-19-
InChIKeyCJYYPZJJGLDCDK-CLCOLTQESA-N
XLogP5.65
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12H-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 230754
N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 155557850
N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2318913
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-4-(pyrrolidin-1-ylsulfonyl)benzamide
CID 3414203
12-(4-fluorophenyl)-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726551
3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726552
3,3-dimethyl-12-[2-(trifluoromethyl)phenyl]-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
CID 118726553
N-(3-pentyl-1,3-benzothiazol-2-ylidene)-4-(trifluoromethyl)benzamide
CID 155553908
1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]ethanone
CID 122190919
1-[4-(4-fluorophenyl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzothiazol-3-yl]propan-1-one
CID 122190929
2-(5,6-Difluoro-2-((3-(trifluoromethyl)benzoyl)imino)benzo[d]thiazol-3(2H)-yl)butanoic acid
CID 71508340
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 4181953

Frequently Asked Questions

What is the IUPAC name of N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide (CID 155569209) is N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide is CCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21.
What is the InChIKey of N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
The InChIKey is CJYYPZJJGLDCDK-CLCOLTQESA-N. The full InChI is InChI=1S/C20H19F3N2OS/c1-2-3-6-12-25-16-10-4-5-11-17(16)27-19(25)24-18(26)14-8-7-9-15(13-14)20(21,22)23/h4-5,7-11,13H,2-3,6,12H2,1H3/b24-19-.
What are the key properties of N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide?
N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide has a molecular weight of 392.45 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pentyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155569209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).