methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate

C21H21NO3S — CID 166446198

IUPACmethyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate
SMILESCOC(=O)CCC1Sc2ccccc2N/C1=C\C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO3S/c1-14-7-9-15(10-8-14)18(23)13-17-20(11-12-21(24)25-2)26-19-6-4-3-5-16(19)22-17/h3-10,13,20,22H,11-12H2,1-2H3/b17-13-
InChIKeyPIUYYHZOJTYBBC-LGMDPLHJSA-N
MW367.47 g/mol
LogP4.60
Rot. Bonds5

About methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate

methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate (PubChem CID 166446198) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate
PubChem CID166446198
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Namemethyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate
SMILESCOC(=O)CCC1Sc2ccccc2N/C1=C\C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO3S/c1-14-7-9-15(10-8-14)18(23)13-17-20(11-12-21(24)25-2)26-19-6-4-3-5-16(19)22-17/h3-10,13,20,22H,11-12H2,1-2H3/b17-13-
InChIKeyPIUYYHZOJTYBBC-LGMDPLHJSA-N
XLogP4.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-phenylethanone
CID 166446200
(2Z)-2-(2-butyl-4H-1,4-benzothiazin-3-ylidene)-1-(4-fluorophenyl)ethanone
CID 166446202
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549
methyl (2R,3E)-3-(2-methoxy-2-oxoethylidene)-4H-1,4-benzothiazine-2-carboxylate
CID 92529269
ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
CID 11066499
methyl 3-(2-oxo-1,3-dihydroindol-3-yl)propanoate
CID 14903583
[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]methyl acetate
CID 676908
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 23102177
N-[2-(4-methylphenyl)sulfanylethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 40791284
methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate
CID 67802297
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate?
The IUPAC name of methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate (CID 166446198) is methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate is COC(=O)CCC1Sc2ccccc2N/C1=C\C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate?
The InChIKey is PIUYYHZOJTYBBC-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-14-7-9-15(10-8-14)18(23)13-17-20(11-12-21(24)25-2)26-19-6-4-3-5-16(19)22-17/h3-10,13,20,22H,11-12H2,1-2H3/b17-13-.
What are the key properties of methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate?
methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate has a molecular weight of 367.47 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-4H-1,4-benzothiazin-2-yl]propanoate is sourced from PubChem (CID 166446198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).