N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

C22H17F3N2O2S — CID 43938665

IUPACN-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H17F3N2O2S/c1-29-12-11-27-18-10-9-14-5-2-3-8-17(14)19(18)30-21(27)26-20(28)15-6-4-7-16(13-15)22(23,24)25/h2-10,13H,11-12H2,1H3/b26-21-
InChIKeyYYUXNNMHLZFXIL-QLYXXIJNSA-N
MW430.45 g/mol
LogP5.26
Rot. Bonds4

About N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide

N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 43938665) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID43938665
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC NameN-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
SMILESCOCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c3ccccc3ccc21
InChIInChI=1S/C22H17F3N2O2S/c1-29-12-11-27-18-10-9-14-5-2-3-8-17(14)19(18)30-21(27)26-20(28)15-6-4-7-16(13-15)22(23,24)25/h2-10,13H,11-12H2,1H3/b26-21-
InChIKeyYYUXNNMHLZFXIL-QLYXXIJNSA-N
XLogP5.26
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]acetamide
CID 7152869
2,6-dimethoxy-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 41202013
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 40886520
N,N'-bis[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]nonanediamide
CID 43938997
methyl 2-[2-(3-methylbenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41204527
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938664
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 94864901
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-phenoxybenzamide
CID 4191270
4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939041
2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 71538156
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 43938845

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide (CID 43938665) is N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is COCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c3ccccc3ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
The InChIKey is YYUXNNMHLZFXIL-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c1-29-12-11-27-18-10-9-14-5-2-3-8-17(14)19(18)30-21(27)26-20(28)15-6-4-7-16(13-15)22(23,24)25/h2-10,13H,11-12H2,1H3/b26-21-.
What are the key properties of N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide?
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 430.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 43938665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).