methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate

C13H13N3O4S — CID 72725481

IUPACmethyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(N)SC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-7-10(12(17)20-2)11(21-13(14)15-7)8-4-3-5-9(6-8)16(18)19/h3-6,11H,1-2H3,(H2,14,15)
InChIKeyJFXUFGIOHAVSBH-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.14
Rot. Bonds3

About methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate

methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate (PubChem CID 72725481) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
PubChem CID72725481
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(N)SC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-7-10(12(17)20-2)11(21-13(14)15-7)8-4-3-5-9(6-8)16(18)19/h3-6,11H,1-2H3,(H2,14,15)
InChIKeyJFXUFGIOHAVSBH-UHFFFAOYSA-N
XLogP2.14
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyrimidin-5-yl-1,4-dihydropyridine-3-carboxylate
CID 19107365
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate?
The IUPAC name of methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate (CID 72725481) is methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate.
What is the SMILES notation for methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate?
The canonical SMILES for methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate is COC(=O)C1=C(C)N=C(N)SC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate?
The InChIKey is JFXUFGIOHAVSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-10(12(17)20-2)11(21-13(14)15-7)8-4-3-5-9(6-8)16(18)19/h3-6,11H,1-2H3,(H2,14,15).
What are the key properties of methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate?
methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate is sourced from PubChem (CID 72725481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).