2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C19H17ClN4O5S — CID 136828528

IUPAC2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O5S/c1-10-7-11(20)3-5-13(10)22-19-23-18(26)16(30-19)9-17(25)21-14-6-4-12(29-2)8-15(14)24(27)28/h3-8,16H,9H2,1-2H3,(H,21,25)(H,22,23,26)/t16-/m0/s1
InChIKeyBNODKUWAGFYKQY-INIZCTEOSA-N
MW448.89 g/mol
LogP3.81
Rot. Bonds6

About 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 136828528) has the molecular formula C19H17ClN4O5S and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID136828528
Molecular FormulaC19H17ClN4O5S
Molecular Weight448.89 g/mol
Exact Mass448.06
IUPAC Name2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O5S/c1-10-7-11(20)3-5-13(10)22-19-23-18(26)16(30-19)9-17(25)21-14-6-4-12(29-2)8-15(14)24(27)28/h3-8,16H,9H2,1-2H3,(H,21,25)(H,22,23,26)/t16-/m0/s1
InChIKeyBNODKUWAGFYKQY-INIZCTEOSA-N
XLogP3.81
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 53.81
H-Bond Donors ≤ 52
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

2-[2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135453664
N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725332
2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135691955
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135444380
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 86261510
4-[[2-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 135720458
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691540
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692146
N-(4-methyl-2-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692119
2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 5006304
2-[(5R)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673146
2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673114

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 136828528) is 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)NC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is BNODKUWAGFYKQY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN4O5S/c1-10-7-11(20)3-5-13(10)22-19-23-18(26)16(30-19)9-17(25)21-14-6-4-12(29-2)8-15(14)24(27)28/h3-8,16H,9H2,1-2H3,(H,21,25)(H,22,23,26)/t16-/m0/s1.
What are the key properties of 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 448.89 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 136828528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).