2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid

C19H15F3N2O3S — CID 71537587

IUPAC2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid
SMILESCc1ccc(C(=O)/N=c2\sc3ccc(C(F)(F)F)cc3n2C(C)C(=O)O)cc1
InChIInChI=1S/C19H15F3N2O3S/c1-10-3-5-12(6-4-10)16(25)23-18-24(11(2)17(26)27)14-9-13(19(20,21)22)7-8-15(14)28-18/h3-9,11H,1-2H3,(H,26,27)/b23-18-
InChIKeyINCKHXLASAGNKU-NKFKGCMQSA-N
MW408.40 g/mol
LogP4.42
Rot. Bonds3

About 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid

2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 71537587) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid
PubChem CID71537587
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid
SMILESCc1ccc(C(=O)/N=c2\sc3ccc(C(F)(F)F)cc3n2C(C)C(=O)O)cc1
InChIInChI=1S/C19H15F3N2O3S/c1-10-3-5-12(6-4-10)16(25)23-18-24(11(2)17(26)27)14-9-13(19(20,21)22)7-8-15(14)28-18/h3-9,11H,1-2H3,(H,26,27)/b23-18-
InChIKeyINCKHXLASAGNKU-NKFKGCMQSA-N
XLogP4.42
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid
CID 89461590
N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305611
2-[2-[3-(trifluoromethyl)benzoyl]imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
CID 71536187
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 131741772
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981
2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461429
ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 142713346
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid
CID 71538980

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid?
The IUPAC name of 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid (CID 71537587) is 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid is Cc1ccc(C(=O)/N=c2\sc3ccc(C(F)(F)F)cc3n2C(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid?
The InChIKey is INCKHXLASAGNKU-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-10-3-5-12(6-4-10)16(25)23-18-24(11(2)17(26)27)14-9-13(19(20,21)22)7-8-15(14)28-18/h3-9,11H,1-2H3,(H,26,27)/b23-18-.
What are the key properties of 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid?
2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 408.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylbenzoyl)imino-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 71537587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).