2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide

C18H16N4O5S — CID 5037401

IUPAC2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
SMILES[H]/N=C1\SC(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1c1ccccc1
InChIInChI=1S/C18H16N4O5S/c1-27-12-7-8-13(14(9-12)22(25)26)20-16(23)10-15-17(24)21(18(19)28-15)11-5-3-2-4-6-11/h2-9,15,19H,10H2,1H3,(H,20,23)/b19-18-
InChIKeyNVWBQZDFRDBACJ-HNENSFHCSA-N
MW400.42 g/mol
LogP3.02
Rot. Bonds6

About 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide

2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 5037401) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID5037401
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
SMILES[H]/N=C1\SC(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1c1ccccc1
InChIInChI=1S/C18H16N4O5S/c1-27-12-7-8-13(14(9-12)22(25)26)20-16(23)10-15-17(24)21(18(19)28-15)11-5-3-2-4-6-11/h2-9,15,19H,10H2,1H3,(H,20,23)/b19-18-
InChIKeyNVWBQZDFRDBACJ-HNENSFHCSA-N
XLogP3.02
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.02
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-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 86261510
N-(4-ethoxyphenyl)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide
CID 3740688
2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7090735
N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(3-methoxyphenyl)-4-oxo-1,3-thiazol-5-yl]acetamide
CID 7987571
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863900
2-[(5R)-2-tert-butylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135691955
2-[(5S)-3-(2-methoxyethyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 41070774
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810
N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725332

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide (CID 5037401) is 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide is [H]/N=C1\SC(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1c1ccccc1.
What is the InChIKey of 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is NVWBQZDFRDBACJ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-27-12-7-8-13(14(9-12)22(25)26)20-16(23)10-15-17(24)21(18(19)28-15)11-5-3-2-4-6-11/h2-9,15,19H,10H2,1H3,(H,20,23)/b19-18-.
What are the key properties of 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide?
2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 400.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 5037401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).