(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide

C22H19F3N4O3S — CID 55610740

IUPAC(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)19-15-18(28-12-1-11-26-28)8-9-20(19)27-21(30)10-5-16-3-6-17(7-4-16)29-13-2-14-33(29,31)32/h1,3-12,15H,2,13-14H2,(H,27,30)/b10-5+
InChIKeyAQZAEBBFYKDAJF-BJMVGYQFSA-N
MW476.48 g/mol
LogP4.08
Rot. Bonds5

About (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 55610740) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID55610740
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)19-15-18(28-12-1-11-26-28)8-9-20(19)27-21(30)10-5-16-3-6-17(7-4-16)29-13-2-14-33(29,31)32/h1,3-12,15H,2,13-14H2,(H,27,30)/b10-5+
InChIKeyAQZAEBBFYKDAJF-BJMVGYQFSA-N
XLogP4.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 31291319
5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide
CID 56570425
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]prop-2-enamide
CID 55537571
N-(2-benzylpyrazol-3-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 55537547
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 31255276
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4-pyrazol-1-ylphenyl)benzamide
CID 78866605
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
N'-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]pyridine-2-carbohydrazide
CID 35076236

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide (CID 55610740) is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1ccc(-n2cccn2)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is AQZAEBBFYKDAJF-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c23-22(24,25)19-15-18(28-12-1-11-26-28)8-9-20(19)27-21(30)10-5-16-3-6-17(7-4-16)29-13-2-14-33(29,31)32/h1,3-12,15H,2,13-14H2,(H,27,30)/b10-5+.
What are the key properties of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 476.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55610740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).