2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid

C17H9F5N2O3S — CID 71538156

IUPAC2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c(F)c(F)ccc21
InChIInChI=1S/C17H9F5N2O3S/c18-10-4-5-11-14(13(10)19)28-16(24(11)7-12(25)26)23-15(27)8-2-1-3-9(6-8)17(20,21)22/h1-6H,7H2,(H,25,26)/b23-16-
InChIKeyJKKYVQQBQBQMKF-KQWNVCNZSA-N
MW416.33 g/mol
LogP3.83
Rot. Bonds3

About 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid

2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 71538156) has the molecular formula C17H9F5N2O3S and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
PubChem CID71538156
Molecular FormulaC17H9F5N2O3S
Molecular Weight416.33 g/mol
Exact Mass416.03
IUPAC Name2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c(F)c(F)ccc21
InChIInChI=1S/C17H9F5N2O3S/c18-10-4-5-11-14(13(10)19)28-16(24(11)7-12(25)26)23-15(27)8-2-1-3-9(6-8)17(20,21)22/h1-6H,7H2,(H,25,26)/b23-16-
InChIKeyJKKYVQQBQBQMKF-KQWNVCNZSA-N
XLogP3.83
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461757
2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid
CID 89461426
2-[7-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461421
N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 90488271
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938665
2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461699
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 30680554
ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4198304
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 43984480
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 5207772
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 4281720

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid (CID 71538156) is 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid is O=C(O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c(F)c(F)ccc21.
What is the InChIKey of 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is JKKYVQQBQBQMKF-KQWNVCNZSA-N. The full InChI is InChI=1S/C17H9F5N2O3S/c18-10-4-5-11-14(13(10)19)28-16(24(11)7-12(25)26)23-15(27)8-2-1-3-9(6-8)17(20,21)22/h1-6H,7H2,(H,25,26)/b23-16-.
What are the key properties of 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid?
2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 416.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-difluoro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 71538156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).