4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide

C21H20N4O8S — CID 3904068

IUPAC4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O8S/c1-3-32-17-7-5-13(11-15(17)24(28)29)19(26)22-21-23(9-10-34-21)20(27)14-6-8-18(33-4-2)16(12-14)25(30)31/h5-8,11-12H,3-4,9-10H2,1-2H3/b22-21-
InChIKeyFDKMYEWKMSMJKL-DQRAZIAOSA-N
MW488.48 g/mol
LogP3.69
Rot. Bonds8

About 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide

4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide (PubChem CID 3904068) has the molecular formula C21H20N4O8S and a molecular weight of 488.48 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide
PubChem CID3904068
Molecular FormulaC21H20N4O8S
Molecular Weight488.48 g/mol
Exact Mass488.10
IUPAC Name4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H20N4O8S/c1-3-32-17-7-5-13(11-15(17)24(28)29)19(26)22-21-23(9-10-34-21)20(27)14-6-8-18(33-4-2)16(12-14)25(30)31/h5-8,11-12H,3-4,9-10H2,1-2H3/b22-21-
InChIKeyFDKMYEWKMSMJKL-DQRAZIAOSA-N
XLogP3.69
TPSA154.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 924644
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
CID 120804184
(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226700
(4-ethoxy-3-nitrophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55872658
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
CID 119216524
[(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 8913215
(4-chloro-3-nitrophenyl)-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 4749460
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
(2S)-4-(4-ethoxy-3-nitrobenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946795

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide (CID 3904068) is 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide is CCOc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide?
The InChIKey is FDKMYEWKMSMJKL-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N4O8S/c1-3-32-17-7-5-13(11-15(17)24(28)29)19(26)22-21-23(9-10-34-21)20(27)14-6-8-18(33-4-2)16(12-14)25(30)31/h5-8,11-12H,3-4,9-10H2,1-2H3/b22-21-.
What are the key properties of 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide?
4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide has a molecular weight of 488.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide is sourced from PubChem (CID 3904068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).