4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid

C18H11F3N2O3S — CID 24542247

IUPAC4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H11F3N2O3S/c19-18(20,21)27-15-7-1-11(2-8-15)9-13(10-22)16(24)23-14-5-3-12(4-6-14)17(25)26/h1-9H,(H,23,24)(H,25,26)/b13-9+
InChIKeyCDMJCZLOTMSZLN-UKTHLTGXSA-N
MW392.36 g/mol
LogP4.54
Rot. Bonds5

About 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid

4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 24542247) has the molecular formula C18H11F3N2O3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID24542247
Molecular FormulaC18H11F3N2O3S
Molecular Weight392.36 g/mol
Exact Mass392.04
IUPAC Name4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H11F3N2O3S/c19-18(20,21)27-15-7-1-11(2-8-15)9-13(10-22)16(24)23-14-5-3-12(4-6-14)17(25)26/h1-9H,(H,23,24)(H,25,26)/b13-9+
InChIKeyCDMJCZLOTMSZLN-UKTHLTGXSA-N
XLogP4.54
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 1115542
2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 2831228
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
(E)-2-cyano-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542437
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 24542423
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 3557413
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 24542247) is 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is CDMJCZLOTMSZLN-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H11F3N2O3S/c19-18(20,21)27-15-7-1-11(2-8-15)9-13(10-22)16(24)23-14-5-3-12(4-6-14)17(25)26/h1-9H,(H,23,24)(H,25,26)/b13-9+.
What are the key properties of 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 392.36 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 24542247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).