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

C13H13N3O4S — CID 141237700

IUPACmethyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)SC(N)N=C1C
InChIInChI=1S/C13H13N3O4S/c1-7-10(12(17)20-2)11(21-13(14)15-7)8-3-5-9(6-4-8)16(18)19/h3-6,13H,14H2,1-2H3
InChIKeyLFCCDHCFIPESNH-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.93
Rot. Bonds3

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

methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate (PubChem CID 141237700) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate
PubChem CID141237700
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)SC(N)N=C1C
InChIInChI=1S/C13H13N3O4S/c1-7-10(12(17)20-2)11(21-13(14)15-7)8-3-5-9(6-4-8)16(18)19/h3-6,13H,14H2,1-2H3
InChIKeyLFCCDHCFIPESNH-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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

ethyl 2-amino-6-(4-ethoxyphenyl)-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride
CID 141237749
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
ethyl 2-acetamido-4-methyl-6-(4-methylphenyl)-2H-1,3-thiazine-5-carboxylate
CID 141237702
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 134910083
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 23118573
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate?
The IUPAC name of methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate (CID 141237700) is methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate.
What is the SMILES notation for methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate?
The canonical SMILES for methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate is COC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)SC(N)N=C1C.
What is the InChIKey of methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate?
The InChIKey is LFCCDHCFIPESNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-7-10(12(17)20-2)11(21-13(14)15-7)8-3-5-9(6-4-8)16(18)19/h3-6,13H,14H2,1-2H3.
What are the key properties of methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate?
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 1.93, 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-(4-nitrophenyl)-2H-1,3-thiazine-5-carboxylate is sourced from PubChem (CID 141237700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).