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

C18H23N3O3S — CID 141237729

IUPACethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(N(C)C)cc2)SC(NC(C)=O)N=C1C
InChIInChI=1S/C18H23N3O3S/c1-6-24-17(23)15-11(2)19-18(20-12(3)22)25-16(15)13-7-9-14(10-8-13)21(4)5/h7-10,18H,6H2,1-5H3,(H,20,22)
InChIKeyOKTFOWUETBQNLB-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.65
Rot. Bonds5

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

ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate (PubChem CID 141237729) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate
PubChem CID141237729
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(N(C)C)cc2)SC(NC(C)=O)N=C1C
InChIInChI=1S/C18H23N3O3S/c1-6-24-17(23)15-11(2)19-18(20-12(3)22)25-16(15)13-7-9-14(10-8-13)21(4)5/h7-10,18H,6H2,1-5H3,(H,20,22)
InChIKeyOKTFOWUETBQNLB-UHFFFAOYSA-N
XLogP2.65
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.65
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-acetamido-4-methyl-6-(4-methylphenyl)-2H-1,3-thiazine-5-carboxylate
CID 141237702
ethyl 2-amino-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate;hydrochloride
CID 141237724
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-amino-6-(3,4-dimethoxyphenyl)-4-methyl-2H-1,3-thiazine-5-carboxylate
CID 141237720
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
N-[5-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 82161324
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
CID 109010353
ethyl 2-amino-5-[4-(dimethylamino)phenyl]-1H-pyrrole-3-carboxylate
CID 82365141
ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17269423
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate (CID 141237729) is ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate is CCOC(=O)C1=C(c2ccc(N(C)C)cc2)SC(NC(C)=O)N=C1C.
What is the InChIKey of ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate?
The InChIKey is OKTFOWUETBQNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-6-24-17(23)15-11(2)19-18(20-12(3)22)25-16(15)13-7-9-14(10-8-13)21(4)5/h7-10,18H,6H2,1-5H3,(H,20,22).
What are the key properties of ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate?
ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-[4-(dimethylamino)phenyl]-4-methyl-2H-1,3-thiazine-5-carboxylate is sourced from PubChem (CID 141237729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).