(E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide

C20H15ClN2O3S — CID 59122872

IUPAC(E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C2\SC(=O)NC2=O)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O3S/c21-16-8-5-15(6-9-16)12-22-18(24)10-7-13-1-3-14(4-2-13)11-17-19(25)23-20(26)27-17/h1-11H,12H2,(H,22,24)(H,23,25,26)/b10-7+,17-11-
InChIKeyJNRIAKMSVQCEKR-RMTJHLMQSA-N
MW398.87 g/mol
LogP3.99
Rot. Bonds5

About (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide

(E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide (PubChem CID 59122872) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide
PubChem CID59122872
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name(E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C2\SC(=O)NC2=O)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O3S/c21-16-8-5-15(6-9-16)12-22-18(24)10-7-13-1-3-14(4-2-13)11-17-19(25)23-20(26)27-17/h1-11H,12H2,(H,22,24)(H,23,25,26)/b10-7+,17-11-
InChIKeyJNRIAKMSVQCEKR-RMTJHLMQSA-N
XLogP3.99
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.99
H-Bond Donors ≤ 52
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

(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
N-[(4-chlorophenyl)methyl]-2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetamide
CID 57489786
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 9405022
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
N-benzyl-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 2905869
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 70689153
N-(4-chlorophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 4737197
3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
CID 76990323

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide (CID 59122872) is (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(/C=C2\SC(=O)NC2=O)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide?
The InChIKey is JNRIAKMSVQCEKR-RMTJHLMQSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-16-8-5-15(6-9-16)12-22-18(24)10-7-13-1-3-14(4-2-13)11-17-19(25)23-20(26)27-17/h1-11H,12H2,(H,22,24)(H,23,25,26)/b10-7+,17-11-.
What are the key properties of (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide?
(E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide has a molecular weight of 398.87 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-chlorophenyl)methyl]-3-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 59122872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).