2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid

C19H15F3N2O3S — CID 89461511

IUPAC2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccccc2C(F)(F)F)sc2ccccc21
InChIInChI=1S/C19H15F3N2O3S/c1-2-13(17(26)27)24-14-9-5-6-10-15(14)28-18(24)23-16(25)11-7-3-4-8-12(11)19(20,21)22/h3-10,13H,2H2,1H3,(H,26,27)/b23-18-
InChIKeyWSOYDEZFJFBJMU-NKFKGCMQSA-N
MW408.40 g/mol
LogP4.50
Rot. Bonds4

About 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid

2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461511) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461511
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccccc2C(F)(F)F)sc2ccccc21
InChIInChI=1S/C19H15F3N2O3S/c1-2-13(17(26)27)24-14-9-5-6-10-15(14)28-18(24)23-16(25)11-7-3-4-8-12(11)19(20,21)22/h3-10,13H,2H2,1H3,(H,26,27)/b23-18-
InChIKeyWSOYDEZFJFBJMU-NKFKGCMQSA-N
XLogP4.50
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461534
2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71543046
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[5,6-difluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461423
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461699
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
CID 71542677
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
N-(3-methyl-1,3-thiazol-2-ylidene)-2-(trifluoromethyl)benzamide
CID 56777924
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461511) is 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccccc2C(F)(F)F)sc2ccccc21.
What is the InChIKey of 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is WSOYDEZFJFBJMU-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-2-13(17(26)27)24-14-9-5-6-10-15(14)28-18(24)23-16(25)11-7-3-4-8-12(11)19(20,21)22/h3-10,13H,2H2,1H3,(H,26,27)/b23-18-.
What are the key properties of 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 408.40 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).