N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C21H22FN3O3S — CID 4026125

IUPACN-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)c1
InChIInChI=1S/C21H22FN3O3S/c1-3-25-20(27)18(29-21(25)24-15-10-8-14(22)9-11-15)13-19(26)23-16-6-5-7-17(12-16)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,26)/b24-21-
InChIKeyMLSQYJGRYJIWJR-FLFQWRMESA-N
MW415.49 g/mol
LogP4.20
Rot. Bonds7

About N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 4026125) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID4026125
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)c1
InChIInChI=1S/C21H22FN3O3S/c1-3-25-20(27)18(29-21(25)24-15-10-8-14(22)9-11-15)13-19(26)23-16-6-5-7-17(12-16)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,26)/b24-21-
InChIKeyMLSQYJGRYJIWJR-FLFQWRMESA-N
XLogP4.20
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5149042
N-(3-chlorophenyl)-2-[(5R)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 40647344
N-(3-ethoxyphenyl)-2-[3-ethyl-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 3941970
2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-ethoxyphenyl)acetamide
CID 98307888
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 21368527
(6S)-N-(3-ethoxyphenyl)-3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1130064
2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-iodophenyl)acetamide
CID 3575056
N-(4-ethoxyphenyl)-2-[(5R)-2-(4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-yl]acetamide
CID 28701760
2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1217933
N-(3-ethoxyphenyl)-2-[(5R)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28718014
2-[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 21368848
2-[(5R)-3-ethyl-2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 25408145

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 4026125) is N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)c1.
What is the InChIKey of N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is MLSQYJGRYJIWJR-FLFQWRMESA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-25-20(27)18(29-21(25)24-15-10-8-14(22)9-11-15)13-19(26)23-16-6-5-7-17(12-16)28-4-2/h5-12,18H,3-4,13H2,1-2H3,(H,23,26)/b24-21-.
What are the key properties of N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 4026125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).