2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid

C17H11F3N2O4S — CID 89461861

IUPAC2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1/c(=N/C(=O)c2ccc(OC(F)(F)F)cc2)sc2ccccc21
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)26-11-7-5-10(6-8-11)15(25)21-16-22(9-14(23)24)12-3-1-2-4-13(12)27-16/h1-8H,9H2,(H,23,24)/b21-16-
InChIKeyPYBQWABPPANLLL-PGMHBOJBSA-N
MW396.35 g/mol
LogP3.43
Rot. Bonds4

About 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid

2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 89461861) has the molecular formula C17H11F3N2O4S and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
PubChem CID89461861
Molecular FormulaC17H11F3N2O4S
Molecular Weight396.35 g/mol
Exact Mass396.04
IUPAC Name2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1/c(=N/C(=O)c2ccc(OC(F)(F)F)cc2)sc2ccccc21
InChIInChI=1S/C17H11F3N2O4S/c18-17(19,20)26-11-7-5-10(6-8-11)15(25)21-16-22(9-14(23)24)12-3-1-2-4-13(12)27-16/h1-8H,9H2,(H,23,24)/b21-16-
InChIKeyPYBQWABPPANLLL-PGMHBOJBSA-N
XLogP3.43
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 142713346
N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4525917
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461757
N-[3-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 90488271
6-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]hexanoic acid
CID 142713325
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697559
4-propan-2-yloxy-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3410426
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid (CID 89461861) is 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid is O=C(O)Cn1/c(=N/C(=O)c2ccc(OC(F)(F)F)cc2)sc2ccccc21.
What is the InChIKey of 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is PYBQWABPPANLLL-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H11F3N2O4S/c18-17(19,20)26-11-7-5-10(6-8-11)15(25)21-16-22(9-14(23)24)12-3-1-2-4-13(12)27-16/h1-8H,9H2,(H,23,24)/b21-16-.
What are the key properties of 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid?
2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 396.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 89461861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).