5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione

C12H12N2O4S — CID 3057296

IUPAC5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione
SMILESCCC1C(=O)NC(=O)SC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S/c1-2-7-10(19-12(16)13-11(7)15)8-5-3-4-6-9(8)14(17)18/h3-7,10H,2H2,1H3,(H,13,15,16)
InChIKeyDVYGMWQKBXVHQG-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.65
Rot. Bonds3

About 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione

5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione (PubChem CID 3057296) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione
PubChem CID3057296
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione
SMILESCCC1C(=O)NC(=O)SC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S/c1-2-7-10(19-12(16)13-11(7)15)8-5-3-4-6-9(8)14(17)18/h3-7,10H,2H2,1H3,(H,13,15,16)
InChIKeyDVYGMWQKBXVHQG-UHFFFAOYSA-N
XLogP2.65
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-nitrophenyl)-3a,4-dihydro-1H-[1,3]thiazolo[5,4-c][1,5]benzoxazepin-2-one
CID 139236773
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
1-ethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 139770407
dipropyl 2,6-diethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139939547
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
N-[(5R,6S)-3-[4-hydroxy-3-(hydroxymethyl)butyl]-6-(2-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]acetamide
CID 46211463
ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000702
5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 56925590
4-(2-nitrophenyl)-1,3-thiazolidine-2-carboxylic acid
CID 71651869
(2R,7R)-7-ethyl-2-(2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276059
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione?
The IUPAC name of 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione (CID 3057296) is 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione.
What is the SMILES notation for 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione?
The canonical SMILES for 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione is CCC1C(=O)NC(=O)SC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione?
The InChIKey is DVYGMWQKBXVHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-7-10(19-12(16)13-11(7)15)8-5-3-4-6-9(8)14(17)18/h3-7,10H,2H2,1H3,(H,13,15,16).
What are the key properties of 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione?
5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione has a molecular weight of 280.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(2-nitrophenyl)-1,3-thiazinane-2,4-dione is sourced from PubChem (CID 3057296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).