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

C17H13ClN4O4S — CID 135775065

IUPAC2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(C[C@@H]1S/C(=N/c2ccc(Cl)cc2)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4S/c18-10-4-6-11(7-5-10)20-17-21-16(24)14(27-17)9-15(23)19-12-2-1-3-13(8-12)22(25)26/h1-8,14H,9H2,(H,19,23)(H,20,21,24)/t14-/m0/s1
InChIKeyPTVVWNOURBVITH-AWEZNQCLSA-N
MW404.84 g/mol
LogP3.50
Rot. Bonds5

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

2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 135775065) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
PubChem CID135775065
Molecular FormulaC17H13ClN4O4S
Molecular Weight404.84 g/mol
Exact Mass404.03
IUPAC Name2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESO=C(C[C@@H]1S/C(=N/c2ccc(Cl)cc2)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O4S/c18-10-4-6-11(7-5-10)20-17-21-16(24)14(27-17)9-15(23)19-12-2-1-3-13(8-12)22(25)26/h1-8,14H,9H2,(H,19,23)(H,20,21,24)/t14-/m0/s1
InChIKeyPTVVWNOURBVITH-AWEZNQCLSA-N
XLogP3.50
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 53.50
H-Bond Donors ≤ 52
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

2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135692139
2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135794860
N-(3-nitrophenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618395
2-[(5S)-2-benzylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135836355
2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-naphthalen-2-ylacetamide
CID 135691888
N-(4-chlorophenyl)-2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 135462150
2-(4-chlorophenyl)imino-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 86261402
N-(3-methylphenyl)-2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 171982363
2-[(5S)-2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-[[2-[(5R)-2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]phenyl]acetamide
CID 136715850
2-[2-(3,4-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 135463838
2-[(5S)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135834011
N-(3-acetylphenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725340

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide (CID 135775065) is 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide is O=C(C[C@@H]1S/C(=N/c2ccc(Cl)cc2)NC1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is PTVVWNOURBVITH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c18-10-4-6-11(7-5-10)20-17-21-16(24)14(27-17)9-15(23)19-12-2-1-3-13(8-12)22(25)26/h1-8,14H,9H2,(H,19,23)(H,20,21,24)/t14-/m0/s1.
What are the key properties of 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide?
2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 404.84 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 135775065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).