N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide

C15H17ClN4O5S — CID 135828269

IUPACN-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOCC(C)/N=C1\NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1
InChIInChI=1S/C15H17ClN4O5S/c1-8(7-25-2)17-15-19-14(22)12(26-15)6-13(21)18-11-5-9(20(23)24)3-4-10(11)16/h3-5,8,12H,6-7H2,1-2H3,(H,18,21)(H,17,19,22)
InChIKeyKZUPRWMJHLQJKE-UHFFFAOYSA-N
MW400.84 g/mol
LogP2.20
Rot. Bonds7

About N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135828269) has the molecular formula C15H17ClN4O5S and a molecular weight of 400.84 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135828269
Molecular FormulaC15H17ClN4O5S
Molecular Weight400.84 g/mol
Exact Mass400.06
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOCC(C)/N=C1\NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1
InChIInChI=1S/C15H17ClN4O5S/c1-8(7-25-2)17-15-19-14(22)12(26-15)6-13(21)18-11-5-9(20(23)24)3-4-10(11)16/h3-5,8,12H,6-7H2,1-2H3,(H,18,21)(H,17,19,22)
InChIKeyKZUPRWMJHLQJKE-UHFFFAOYSA-N
XLogP2.20
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.20
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

N-(2-chloro-5-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135836425
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5R)-2-[(2S)-1-methoxypropan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135600152
N-(3-chloro-4-methylphenyl)-2-[(5S)-2-[(2S)-1-methoxypropan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135881502
N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135724974
N-(2-chloro-5-nitrophenyl)-2-[(5S)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135721760
N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135721759
2-[(5S)-2-[(2S)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-chlorophenyl)acetamide
CID 135774989
2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673114
N-(2-methoxy-4-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135953982
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5R)-2-(2-methoxyethylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691464
2-[(5R)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 135673097
2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 135775069

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135828269) is N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide is COCC(C)/N=C1\NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is KZUPRWMJHLQJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O5S/c1-8(7-25-2)17-15-19-14(22)12(26-15)6-13(21)18-11-5-9(20(23)24)3-4-10(11)16/h3-5,8,12H,6-7H2,1-2H3,(H,18,21)(H,17,19,22).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 400.84 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135828269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).