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

C12H12N4O4S — CID 86261442

IUPAC2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide
SMILES[H]/N=C1\NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S1
InChIInChI=1S/C12H12N4O4S/c1-6-2-3-7(16(19)20)4-8(6)14-10(17)5-9-11(18)15-12(13)21-9/h2-4,9H,5H2,1H3,(H,14,17)(H2,13,15,18)
InChIKeyPFLQEBIEGSCIFO-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.40
Rot. Bonds4

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

2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 86261442) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID86261442
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide
SMILES[H]/N=C1\NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S1
InChIInChI=1S/C12H12N4O4S/c1-6-2-3-7(16(19)20)4-8(6)14-10(17)5-9-11(18)15-12(13)21-9/h2-4,9H,5H2,1H3,(H,14,17)(H2,13,15,18)
InChIKeyPFLQEBIEGSCIFO-UHFFFAOYSA-N
XLogP1.40
TPSA125.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.40
H-Bond Donors ≤ 53
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-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 154776623
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 86261510
N-(2,5-dichlorophenyl)-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 138376746
methyl 2-[[2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
CID 140511252
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 138376647
N-(2-methyl-5-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029345
N-(2-chloro-5-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135836425
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135724974
2-(3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 926865
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide (CID 86261442) is 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide is [H]/N=C1\NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S1.
What is the InChIKey of 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is PFLQEBIEGSCIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-6-2-3-7(16(19)20)4-8(6)14-10(17)5-9-11(18)15-12(13)21-9/h2-4,9H,5H2,1H3,(H,14,17)(H2,13,15,18).
What are the key properties of 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide?
2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 308.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 86261442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).