N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

C20H18N4O4S — CID 2363185

IUPACN-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H18N4O4S/c1-2-11-23-19(26)17(29-20(23)22-14-7-4-3-5-8-14)13-18(25)21-15-9-6-10-16(12-15)24(27)28/h2-10,12,17H,1,11,13H2,(H,21,25)/b22-20-/t17-/m0/s1
InChIKeyOPLFDEIJNKNHRL-WXVFVKJXSA-N
MW410.46 g/mol
LogP3.74
Rot. Bonds7

About N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide

N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (PubChem CID 2363185) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
PubChem CID2363185
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H18N4O4S/c1-2-11-23-19(26)17(29-20(23)22-14-7-4-3-5-8-14)13-18(25)21-15-9-6-10-16(12-15)24(27)28/h2-10,12,17H,1,11,13H2,(H,21,25)/b22-20-/t17-/m0/s1
InChIKeyOPLFDEIJNKNHRL-WXVFVKJXSA-N
XLogP3.74
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 11836294
2-[2-(3-nitrophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 5121673
2-[(5R)-3-cyclopropyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 7974073
2-(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)-N-(3-nitrophenyl)acetamide
CID 42990625
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
N-(4-fluorophenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990606
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
N-(3-methoxyphenyl)-2-[(5S)-2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715568
2-[(5S)-2-(3-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 7324474
N-(2-fluorophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974103
2-[2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-nitrophenyl)acetamide
CID 45143247

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide (CID 2363185) is N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is C=CCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1.
What is the InChIKey of N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is OPLFDEIJNKNHRL-WXVFVKJXSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-2-11-23-19(26)17(29-20(23)22-14-7-4-3-5-8-14)13-18(25)21-15-9-6-10-16(12-15)24(27)28/h2-10,12,17H,1,11,13H2,(H,21,25)/b22-20-/t17-/m0/s1.
What are the key properties of N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide?
N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 410.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 2363185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).