2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide

C22H24N4O4S — CID 21368577

IUPAC2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CC2S/C(=N\c3cc([N+](=O)[O-])ccc3C)N(CC)C2=O)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-15-7-9-16(10-8-15)23-20(27)13-19-21(28)25(5-2)22(31-19)24-18-12-17(26(29)30)11-6-14(18)3/h6-12,19H,4-5,13H2,1-3H3,(H,23,27)/b24-22-
InChIKeyQBISZHPVWQARTR-GYHWCHFESA-N
MW440.53 g/mol
LogP4.45
Rot. Bonds7

About 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide

2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 21368577) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
PubChem CID21368577
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CC2S/C(=N\c3cc([N+](=O)[O-])ccc3C)N(CC)C2=O)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-15-7-9-16(10-8-15)23-20(27)13-19-21(28)25(5-2)22(31-19)24-18-12-17(26(29)30)11-6-14(18)3/h6-12,19H,4-5,13H2,1-3H3,(H,23,27)/b24-22-
InChIKeyQBISZHPVWQARTR-GYHWCHFESA-N
XLogP4.45
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-acetylphenyl)-2-[(5S)-2-(2-methyl-5-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 1217968
2-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
CID 21368812
2-[2-(4-acetylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
CID 21368913
2-[(5S)-2-(5-chloro-2-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9498919
N-(4-nitrophenyl)-2-[(5S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 40732511
N-(3,5-dimethylphenyl)-2-[3-ethyl-2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 21368763
2-(3-ethyl-2-naphthalen-1-ylimino-4-oxo-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 21368928
N-(3,5-dimethylphenyl)-2-(3-ethyl-2-naphthalen-1-ylimino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 21368929
2-[(5R)-2-(2,5-dimethylphenyl)imino-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 2425799
2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 2443129
N-(2,6-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4054994
2-[(5R)-2-(3,4-dimethylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-ethylacetamide
CID 40563947

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide (CID 21368577) is 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CC2S/C(=N\c3cc([N+](=O)[O-])ccc3C)N(CC)C2=O)cc1.
What is the InChIKey of 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is QBISZHPVWQARTR-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-15-7-9-16(10-8-15)23-20(27)13-19-21(28)25(5-2)22(31-19)24-18-12-17(26(29)30)11-6-14(18)3/h6-12,19H,4-5,13H2,1-3H3,(H,23,27)/b24-22-.
What are the key properties of 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide?
2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 440.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-2-(2-methyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 21368577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).