(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

C20H15F3N2O3S — CID 56508153

IUPAC(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESO=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)16(14-4-2-1-3-5-14)10-17(26)24-15-8-6-13(7-9-15)11-25-18(27)12-29-19(25)28/h1-10H,11-12H2,(H,24,26)/b16-10+
InChIKeyUUKSHYUJAKCSHX-MHWRWJLKSA-N
MW420.41 g/mol
LogP4.47
Rot. Bonds5

About (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide

(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (PubChem CID 56508153) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
PubChem CID56508153
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC Name(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
SMILESO=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C20H15F3N2O3S/c21-20(22,23)16(14-4-2-1-3-5-14)10-17(26)24-15-8-6-13(7-9-15)11-25-18(27)12-29-19(25)28/h1-10H,11-12H2,(H,24,26)/b16-10+
InChIKeyUUKSHYUJAKCSHX-MHWRWJLKSA-N
XLogP4.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-2-phenoxyacetamide
CID 23125162
7-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]heptanamide
CID 119762276
N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4-phenylpiperazine-1-carboxamide
CID 56566646
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide
CID 75925533
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 56566423
1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566385
N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
3-[(4-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125222
1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566267
2-amino-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]pentanamide;hydrochloride
CID 119311151
1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078680

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide (CID 56508153) is (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is O=C(/C=C(\c1ccccc1)C(F)(F)F)Nc1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
The InChIKey is UUKSHYUJAKCSHX-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c21-20(22,23)16(14-4-2-1-3-5-14)10-17(26)24-15-8-6-13(7-9-15)11-25-18(27)12-29-19(25)28/h1-10H,11-12H2,(H,24,26)/b16-10+.
What are the key properties of (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide?
(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide has a molecular weight of 420.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide is sourced from PubChem (CID 56508153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).