[(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone

C20H21N3O5S — CID 8913215

IUPAC[(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5S/c1-4-28-17-8-6-5-7-15(17)21-20-22(13(2)12-29-20)19(24)14-9-10-18(27-3)16(11-14)23(25)26/h5-11,13H,4,12H2,1-3H3/b21-20-/t13-/m0/s1
InChIKeyLITONNXJSDQEMM-YTFCJFBXSA-N
MW415.47 g/mol
LogP4.27
Rot. Bonds6

About [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone

[(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone (PubChem CID 8913215) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
PubChem CID8913215
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
SMILESCCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O5S/c1-4-28-17-8-6-5-7-15(17)21-20-22(13(2)12-29-20)19(24)14-9-10-18(27-3)16(11-14)23(25)26/h5-11,13H,4,12H2,1-3H3/b21-20-/t13-/m0/s1
InChIKeyLITONNXJSDQEMM-YTFCJFBXSA-N
XLogP4.27
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 2561505
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 1245939
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7353856
(4-methoxy-3-nitrophenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839927
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide
CID 3904068
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616465
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone (CID 8913215) is [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone is CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone?
The InChIKey is LITONNXJSDQEMM-YTFCJFBXSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-4-28-17-8-6-5-7-15(17)21-20-22(13(2)12-29-20)19(24)14-9-10-18(27-3)16(11-14)23(25)26/h5-11,13H,4,12H2,1-3H3/b21-20-/t13-/m0/s1.
What are the key properties of [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone?
[(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone has a molecular weight of 415.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-(2-ethoxyphenyl)imino-4-methyl-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 8913215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).