ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride

C16H22ClN3O2S — CID 141237724

IUPACethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(c2ccc(N(C)C)cc2)SC(N)N=C1C.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-5-21-15(20)13-10(2)18-16(17)22-14(13)11-6-8-12(9-7-11)19(3)4;/h6-9,16H,5,17H2,1-4H3;1H
InChIKeyVMNZWWKRUWKVLB-UHFFFAOYSA-N
MW355.89 g/mol
LogP2.90
Rot. Bonds4

About ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride

ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride (PubChem CID 141237724) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride
PubChem CID141237724
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Nameethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride
SMILESCCOC(=O)C1=C(c2ccc(N(C)C)cc2)SC(N)N=C1C.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-5-21-15(20)13-10(2)18-16(17)22-14(13)11-6-8-12(9-7-11)19(3)4;/h6-9,16H,5,17H2,1-4H3;1H
InChIKeyVMNZWWKRUWKVLB-UHFFFAOYSA-N
XLogP2.90
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-6-(4-hydroxyphenyl)-4-methyl-2H-1,3-thiazine-5-carboxylate
CID 141237695
ethyl 2-amino-6-(4-ethoxyphenyl)-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride
CID 141237749
ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate
CID 141237729
ethyl 2-amino-6-(3,4-dimethoxyphenyl)-4-methyl-2H-1,3-thiazine-5-carboxylate
CID 141237720
ethyl 2-acetamido-4-methyl-6-(4-methylphenyl)-2H-1,3-thiazine-5-carboxylate
CID 141237702
ethyl 2-acetamido-6-(4-fluorophenyl)-4-methyl-2H-1,3-thiazine-5-carboxylate
CID 141237709
ethyl 2-amino-5-[4-(dimethylamino)phenyl]-1H-pyrrole-3-carboxylate
CID 82365141
ethyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913066
diethyl (4S)-2-amino-4-[4-(dimethylamino)phenyl]-6-methyl-4H-pyran-3,5-dicarboxylate
CID 7961146
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl (6R)-6-[4-(dimethylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride (CID 141237724) is ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride is CCOC(=O)C1=C(c2ccc(N(C)C)cc2)SC(N)N=C1C.Cl.
What is the InChIKey of ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride?
The InChIKey is VMNZWWKRUWKVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.ClH/c1-5-21-15(20)13-10(2)18-16(17)22-14(13)11-6-8-12(9-7-11)19(3)4;/h6-9,16H,5,17H2,1-4H3;1H.
What are the key properties of ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride?
ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride is sourced from PubChem (CID 141237724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).