2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid

C18H12F3NO3S — CID 175042521

IUPAC2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid
SMILESCSc1ccccc1N1C(=O)c2ccc(C(F)(F)F)cc2C1=CC(=O)O
InChIInChI=1S/C18H12F3NO3S/c1-26-15-5-3-2-4-13(15)22-14(9-16(23)24)12-8-10(18(19,20)21)6-7-11(12)17(22)25/h2-9H,1H3,(H,23,24)
InChIKeyUTKVNPCVWAAJRD-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.51
Rot. Bonds3

About 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid

2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid (PubChem CID 175042521) has the molecular formula C18H12F3NO3S and a molecular weight of 379.36 g/mol. Its IUPAC name is 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid
PubChem CID175042521
Molecular FormulaC18H12F3NO3S
Molecular Weight379.36 g/mol
Exact Mass379.05
IUPAC Name2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid
SMILESCSc1ccccc1N1C(=O)c2ccc(C(F)(F)F)cc2C1=CC(=O)O
InChIInChI=1S/C18H12F3NO3S/c1-26-15-5-3-2-4-13(15)22-14(9-16(23)24)12-8-10(18(19,20)21)6-7-11(12)17(22)25/h2-9H,1H3,(H,23,24)
InChIKeyUTKVNPCVWAAJRD-UHFFFAOYSA-N
XLogP4.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid?
The IUPAC name of 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid (CID 175042521) is 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid.
What is the SMILES notation for 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid?
The canonical SMILES for 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid is CSc1ccccc1N1C(=O)c2ccc(C(F)(F)F)cc2C1=CC(=O)O.
What is the InChIKey of 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid?
The InChIKey is UTKVNPCVWAAJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3S/c1-26-15-5-3-2-4-13(15)22-14(9-16(23)24)12-8-10(18(19,20)21)6-7-11(12)17(22)25/h2-9H,1H3,(H,23,24).
What are the key properties of 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid?
2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid has a molecular weight of 379.36 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfanylphenyl)-3-oxo-6-(trifluoromethyl)isoindol-1-ylidene]acetic acid is sourced from PubChem (CID 175042521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).