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

C17H10ClF3N2O3S — CID 89461426

IUPAC2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2c(C(F)(F)F)cccc21
InChIInChI=1S/C17H10ClF3N2O3S/c18-10-4-1-3-9(7-10)15(26)22-16-23(8-13(24)25)12-6-2-5-11(14(12)27-16)17(19,20)21/h1-7H,8H2,(H,24,25)/b22-16-
InChIKeyAXOOVBZJXXYKAS-JWGURIENSA-N
MW414.79 g/mol
LogP4.20
Rot. Bonds3

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

2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 89461426) has the molecular formula C17H10ClF3N2O3S and a molecular weight of 414.79 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid
PubChem CID89461426
Molecular FormulaC17H10ClF3N2O3S
Molecular Weight414.79 g/mol
Exact Mass414.01
IUPAC Name2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2c(C(F)(F)F)cccc21
InChIInChI=1S/C17H10ClF3N2O3S/c18-10-4-1-3-9(7-10)15(26)22-16-23(8-13(24)25)12-6-2-5-11(14(12)27-16)17(19,20)21/h1-7H,8H2,(H,24,25)/b22-16-
InChIKeyAXOOVBZJXXYKAS-JWGURIENSA-N
XLogP4.20
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.79
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid (CID 89461426) is 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid is O=C(O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2c(C(F)(F)F)cccc21.
What is the InChIKey of 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is AXOOVBZJXXYKAS-JWGURIENSA-N. The full InChI is InChI=1S/C17H10ClF3N2O3S/c18-10-4-1-3-9(7-10)15(26)22-16-23(8-13(24)25)12-6-2-5-11(14(12)27-16)17(19,20)21/h1-7H,8H2,(H,24,25)/b22-16-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid?
2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 414.79 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 89461426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).