ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate

C20H20N2O4S — CID 10548064

IUPACethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)/C(=C1/SCCN1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O4S/c1-2-26-20(23)18(16-8-10-17(11-9-16)22(24)25)19-21(12-13-27-19)14-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3/b19-18+
InChIKeyKHTNYFUFMXNYOX-VHEBQXMUSA-N
MW384.46 g/mol
LogP4.08
Rot. Bonds6

About ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate

ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate (PubChem CID 10548064) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate
PubChem CID10548064
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate
SMILESCCOC(=O)/C(=C1/SCCN1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N2O4S/c1-2-26-20(23)18(16-8-10-17(11-9-16)22(24)25)19-21(12-13-27-19)14-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3/b19-18+
InChIKeyKHTNYFUFMXNYOX-VHEBQXMUSA-N
XLogP4.08
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 15317204
ethyl 2-[3-[(4-nitrophenyl)methyl]-5-phenyltriazol-4-yl]-2-oxoacetate
CID 102502252
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036417
2-[(E)-(3-benzyl-1,3-thiazolidin-2-ylidene)-cyanomethyl]benzonitrile
CID 10805459
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
copper;ethyl (E)-3-hydroxy-2-isocyano-3-(4-nitrophenyl)prop-2-enoate
CID 58773938
(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone
CID 2123940
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate?
The IUPAC name of ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate (CID 10548064) is ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate.
What is the SMILES notation for ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate?
The canonical SMILES for ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate is CCOC(=O)/C(=C1/SCCN1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate?
The InChIKey is KHTNYFUFMXNYOX-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-2-26-20(23)18(16-8-10-17(11-9-16)22(24)25)19-21(12-13-27-19)14-15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3/b19-18+.
What are the key properties of ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate?
ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate has a molecular weight of 384.46 g/mol, XLogP of 4.08, 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-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate is sourced from PubChem (CID 10548064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).