ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C21H28N2O6S — CID 5199582

IUPACethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=C1SCC(=O)N1CC(=O)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C21H28N2O6S/c1-4-27-16-8-7-15(11-17(16)28-5-2)9-10-22-18(24)13-23-19(25)14-30-20(23)12-21(26)29-6-3/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3,(H,22,24)
InChIKeyFQYYSTGHGYUHTC-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.12
Rot. Bonds11

About ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 5199582) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID5199582
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Nameethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)C=C1SCC(=O)N1CC(=O)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C21H28N2O6S/c1-4-27-16-8-7-15(11-17(16)28-5-2)9-10-22-18(24)13-23-19(25)14-30-20(23)12-21(26)29-6-3/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3,(H,22,24)
InChIKeyFQYYSTGHGYUHTC-UHFFFAOYSA-N
XLogP2.12
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate with MolForge

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Related Compounds

ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667719
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3585140
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(propylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 7667813
ethyl (2Z)-2-[3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7667785
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 46372416
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410820
ethyl (2Z)-2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401375
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7916472
ethyl (2Z)-2-[3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695314
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
CID 7986332
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
ethyl (2Z)-2-[4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 6296120

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 5199582) is ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)C=C1SCC(=O)N1CC(=O)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is FQYYSTGHGYUHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-4-27-16-8-7-15(11-17(16)28-5-2)9-10-22-18(24)13-23-19(25)14-30-20(23)12-21(26)29-6-3/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 436.53 g/mol, XLogP of 2.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 5199582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).