(E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

C23H20N4O3S — CID 55819121

IUPAC(E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C23H20N4O3S/c28-20(24-13-14-26-21(29)16-31-23(26)30)12-11-18-15-27(19-9-5-2-6-10-19)25-22(18)17-7-3-1-4-8-17/h1-12,15H,13-14,16H2,(H,24,28)/b12-11+
InChIKeyZMGICHHOCLEQPP-VAWYXSNFSA-N
MW432.51 g/mol
LogP3.36
Rot. Bonds7

About (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (PubChem CID 55819121) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
PubChem CID55819121
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name(E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCCN1C(=O)CSC1=O
InChIInChI=1S/C23H20N4O3S/c28-20(24-13-14-26-21(29)16-31-23(26)30)12-11-18-15-27(19-9-5-2-6-10-19)25-22(18)17-7-3-1-4-8-17/h1-12,15H,13-14,16H2,(H,24,28)/b12-11+
InChIKeyZMGICHHOCLEQPP-VAWYXSNFSA-N
XLogP3.36
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4603093
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]prop-2-enamide
CID 72684598
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 42992214
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 3645403
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 4671125
(E)-N-(3-methoxypropyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35742758
N-(2-morpholin-4-ylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide;hydrochloride
CID 73242598
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 4022012

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (CID 55819121) is (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCCN1C(=O)CSC1=O.
What is the InChIKey of (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ZMGICHHOCLEQPP-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H20N4O3S/c28-20(24-13-14-26-21(29)16-31-23(26)30)12-11-18-15-27(19-9-5-2-6-10-19)25-22(18)17-7-3-1-4-8-17/h1-12,15H,13-14,16H2,(H,24,28)/b12-11+.
What are the key properties of (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 432.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55819121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).