2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate

C18H18N2O7S — CID 7503828

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7S/c1-2-26-18(23)11-16-19(15(21)12-28-16)9-10-27-17(22)8-5-13-3-6-14(7-4-13)20(24)25/h3-8,11H,2,9-10,12H2,1H3/b8-5+,16-11-
InChIKeyPHUWIBLVUDQSSQ-DIHOMXLYSA-N
MW406.42 g/mol
LogP2.13
Rot. Bonds8

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7503828) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7503828
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7S/c1-2-26-18(23)11-16-19(15(21)12-28-16)9-10-27-17(22)8-5-13-3-6-14(7-4-13)20(24)25/h3-8,11H,2,9-10,12H2,1H3/b8-5+,16-11-
InChIKeyPHUWIBLVUDQSSQ-DIHOMXLYSA-N
XLogP2.13
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.13
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 3-methyl-4-nitrobenzoate
CID 8538296
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-methoxybenzoate
CID 7503824
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
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 5-chloro-2-hydroxybenzoate
CID 7503758
ethyl (2Z)-2-[3-[2-(4-acetamidophenyl)sulfanylethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 8948528
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 4-oxochromene-2-carboxylate
CID 7614760
ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353984
(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298
ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2695305
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7503828) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is PHUWIBLVUDQSSQ-DIHOMXLYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-2-26-18(23)11-16-19(15(21)12-28-16)9-10-27-17(22)8-5-13-3-6-14(7-4-13)20(24)25/h3-8,11H,2,9-10,12H2,1H3/b8-5+,16-11-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 406.42 g/mol, XLogP of 2.13, 8 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 (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7503828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).