ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C21H21ClN2O4S — CID 2430321

IUPACethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1CC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H21ClN2O4S/c1-4-28-21(27)10-20-23(19(26)12-29-20)11-18(25)17-9-13(2)24(14(17)3)16-7-5-15(22)6-8-16/h5-10H,4,11-12H2,1-3H3/b20-10+
InChIKeyNWMHTDJJPNYPLO-KEBDBYFISA-N
MW432.93 g/mol
LogP3.91
Rot. Bonds6

About ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2430321) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2430321
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Nameethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1CC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H21ClN2O4S/c1-4-28-21(27)10-20-23(19(26)12-29-20)11-18(25)17-9-13(2)24(14(17)3)16-7-5-15(22)6-8-16/h5-10H,4,11-12H2,1-3H3/b20-10+
InChIKeyNWMHTDJJPNYPLO-KEBDBYFISA-N
XLogP3.91
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 30009341
ethyl (2Z)-2-[3-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081020
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-hydroxybenzoate
CID 7503758
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
ethyl (2Z)-2-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667822
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667714
ethyl (2Z)-2-[3-[(2R)-2-hydroxy-2-phenylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2081040
3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 9465783
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667719
ethyl (2Z)-2-[3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695314
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone
CID 71006969

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2430321) is ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1/SCC(=O)N1CC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is NWMHTDJJPNYPLO-KEBDBYFISA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-4-28-21(27)10-20-23(19(26)12-29-20)11-18(25)17-9-13(2)24(14(17)3)16-7-5-15(22)6-8-16/h5-10H,4,11-12H2,1-3H3/b20-10+.
What are the key properties of ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 432.93 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2430321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).