2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate

C20H26N2O5S — CID 7503780

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C20H26N2O5S/c1-4-21(5-2)16-9-7-15(8-10-16)20(25)27-12-11-22-17(23)14-28-18(22)13-19(24)26-6-3/h7-10,13H,4-6,11-12,14H2,1-3H3/b18-13-
InChIKeyXMBQYOKXACBEQX-AQTBWJFISA-N
MW406.50 g/mol
LogP2.67
Rot. Bonds9

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate (PubChem CID 7503780) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate
PubChem CID7503780
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C20H26N2O5S/c1-4-21(5-2)16-9-7-15(8-10-16)20(25)27-12-11-22-17(23)14-28-18(22)13-19(24)26-6-3/h7-10,13H,4-6,11-12,14H2,1-3H3/b18-13-
InChIKeyXMBQYOKXACBEQX-AQTBWJFISA-N
XLogP2.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(hydroxymethyl)benzoate
CID 7631339
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-methoxybenzoate
CID 7503824
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8543468
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate
CID 8538296
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 5-chloro-2-hydroxybenzoate
CID 7503758
2-[(2E)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-methylsulfanylbenzoate
CID 92934188
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-chloro-6-fluorobenzoate
CID 7503833
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-oxochromene-2-carboxylate
CID 7614760
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503695
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7631398
ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8948528
ethyl (2Z)-2-[3-[2-(4-methoxyphenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9063402

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate (CID 7503780) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc(N(CC)CC)cc1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate?
The InChIKey is XMBQYOKXACBEQX-AQTBWJFISA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-21(5-2)16-9-7-15(8-10-16)20(25)27-12-11-22-17(23)14-28-18(22)13-19(24)26-6-3/h7-10,13H,4-6,11-12,14H2,1-3H3/b18-13-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate has a molecular weight of 406.50 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-(diethylamino)benzoate is sourced from PubChem (CID 7503780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).