(E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid

C20H17F3N2O4S — CID 19059265

IUPAC(E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid
SMILESC/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H17F3N2O4S/c1-12(19(28)29)10-17(26)24-13-6-8-14(9-7-13)30-11-18(27)25-16-5-3-2-4-15(16)20(21,22)23/h2-10H,11H2,1H3,(H,24,26)(H,25,27)(H,28,29)/b12-10+
InChIKeyRBWTYVTWOBKRDS-ZRDIBKRKSA-N
MW438.43 g/mol
LogP4.41
Rot. Bonds7

About (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid

(E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid (PubChem CID 19059265) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid
PubChem CID19059265
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name(E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid
SMILESC/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C20H17F3N2O4S/c1-12(19(28)29)10-17(26)24-13-6-8-14(9-7-13)30-11-18(27)25-16-5-3-2-4-15(16)20(21,22)23/h2-10H,11H2,1H3,(H,24,26)(H,25,27)(H,28,29)/b12-10+
InChIKeyRBWTYVTWOBKRDS-ZRDIBKRKSA-N
XLogP4.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-4-oxo-4-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]but-2-enoic acid
CID 19059416
4-methyl-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 22781682
N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22780441
2,6-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099063
3,4-dimethoxy-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 23099064
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22189625
N-(4-acetamidophenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956034
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21386087
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18901579
(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 19059406
N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384617
N-[(E)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 23101693

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid (CID 19059265) is (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid is C/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid?
The InChIKey is RBWTYVTWOBKRDS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-12(19(28)29)10-17(26)24-13-6-8-14(9-7-13)30-11-18(27)25-16-5-3-2-4-15(16)20(21,22)23/h2-10H,11H2,1H3,(H,24,26)(H,25,27)(H,28,29)/b12-10+.
What are the key properties of (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid?
(E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid has a molecular weight of 438.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-oxo-4-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]but-2-enoic acid is sourced from PubChem (CID 19059265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).