2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid

C22H22F3NO3S2 — CID 142133438

IUPAC2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid
SMILESCS/C(=N\C(C)=C\CSc1ccc(OCC(=O)O)c(C)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO3S2/c1-14-12-18(8-9-19(14)29-13-20(27)28)31-11-10-15(2)26-21(30-3)16-4-6-17(7-5-16)22(23,24)25/h4-10,12H,11,13H2,1-3H3,(H,27,28)/b15-10+,26-21-
InChIKeyMPBQMPVJPSAVLN-CDYHNLKFSA-N
MW469.55 g/mol
LogP6.28
Rot. Bonds8

About 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 142133438) has the molecular formula C22H22F3NO3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID142133438
Molecular FormulaC22H22F3NO3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Name2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid
SMILESCS/C(=N\C(C)=C\CSc1ccc(OCC(=O)O)c(C)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO3S2/c1-14-12-18(8-9-19(14)29-13-20(27)28)31-11-10-15(2)26-21(30-3)16-4-6-17(7-5-16)22(23,24)25/h4-10,12H,11,13H2,1-3H3,(H,27,28)/b15-10+,26-21-
InChIKeyMPBQMPVJPSAVLN-CDYHNLKFSA-N
XLogP6.28
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid (CID 142133438) is 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid is CS/C(=N\C(C)=C\CSc1ccc(OCC(=O)O)c(C)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is MPBQMPVJPSAVLN-CDYHNLKFSA-N. The full InChI is InChI=1S/C22H22F3NO3S2/c1-14-12-18(8-9-19(14)29-13-20(27)28)31-11-10-15(2)26-21(30-3)16-4-6-17(7-5-16)22(23,24)25/h4-10,12H,11,13H2,1-3H3,(H,27,28)/b15-10+,26-21-.
What are the key properties of 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 469.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 142133438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).