ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate

C22H22N2O2S — CID 141488063

IUPACethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(c2ccccc2)S/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H22N2O2S/c1-4-26-22(25)19-15-23-21(17-8-6-5-7-9-17)27-20(19)14-16-10-12-18(13-11-16)24(2)3/h5-15H,4H2,1-3H3/b20-14-
InChIKeyAUJINZOPONKPRP-ZHZULCJRSA-N
MW378.50 g/mol
LogP4.73
Rot. Bonds5

About ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate

ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate (PubChem CID 141488063) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate
PubChem CID141488063
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Nameethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(c2ccccc2)S/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H22N2O2S/c1-4-26-22(25)19-15-23-21(17-8-6-5-7-9-17)27-20(19)14-16-10-12-18(13-11-16)24(2)3/h5-15H,4H2,1-3H3/b20-14-
InChIKeyAUJINZOPONKPRP-ZHZULCJRSA-N
XLogP4.73
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713898
ethyl 5-[[4-(dimethylamino)phenyl]methylidene]-4-hydroxy-2-naphthalen-1-yliminothiophene-3-carboxylate
CID 135420258
ethyl 4-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]benzoate
CID 102311285
ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate
CID 101459588
4-[5-[[4-(dimethylamino)phenyl]methylidene]-4-ethoxycarbonyl-6-oxopyrimidin-2-yl]benzoic acid
CID 58966016
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4618609
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094128
ethyl (5S)-5-(2-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7006372
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate?
The IUPAC name of ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate (CID 141488063) is ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate.
What is the SMILES notation for ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate?
The canonical SMILES for ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate is CCOC(=O)C1=CN=C(c2ccccc2)S/C1=C\c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate?
The InChIKey is AUJINZOPONKPRP-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-4-26-22(25)19-15-23-21(17-8-6-5-7-9-17)27-20(19)14-16-10-12-18(13-11-16)24(2)3/h5-15H,4H2,1-3H3/b20-14-.
What are the key properties of ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate?
ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate is sourced from PubChem (CID 141488063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).