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

C17H18N2O7S — CID 8538296

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H18N2O7S/c1-3-25-16(21)9-15-18(14(20)10-27-15)6-7-26-17(22)12-4-5-13(19(23)24)11(2)8-12/h4-5,8-9H,3,6-7,10H2,1-2H3/b15-9-
InChIKeyGABGIUYRRBKLCN-DHDCSXOGSA-N
MW394.41 g/mol
LogP2.04
Rot. Bonds7

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

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate (PubChem CID 8538296) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate
PubChem CID8538296
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H18N2O7S/c1-3-25-16(21)9-15-18(14(20)10-27-15)6-7-26-17(22)12-4-5-13(19(23)24)11(2)8-12/h4-5,8-9H,3,6-7,10H2,1-2H3/b15-9-
InChIKeyGABGIUYRRBKLCN-DHDCSXOGSA-N
XLogP2.04
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(diethylamino)benzoate
CID 7503780
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7503828
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 4-oxochromene-2-carboxylate
CID 7614760
ethyl (2E)-2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2401370
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740947
ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695305
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 45355360
ethyl (2Z)-2-[3-[2-(2-fluorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6212805

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate (CID 8538296) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate?
The InChIKey is GABGIUYRRBKLCN-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-3-25-16(21)9-15-18(14(20)10-27-15)6-7-26-17(22)12-4-5-13(19(23)24)11(2)8-12/h4-5,8-9H,3,6-7,10H2,1-2H3/b15-9-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-4-nitrobenzoate has a molecular weight of 394.41 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8538296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).