ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate

C19H17Cl2NO2S — CID 3702178

IUPACethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)c2ccccc2S1
InChIInChI=1S/C19H17Cl2NO2S/c1-3-24-19(23)18-12(2)22(16-6-4-5-7-17(16)25-18)11-13-8-9-14(20)10-15(13)21/h4-10H,3,11H2,1-2H3
InChIKeyQPZVVUVVGFVLHV-UHFFFAOYSA-N
MW394.32 g/mol
LogP5.90
Rot. Bonds4

About ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate

ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate (PubChem CID 3702178) has the molecular formula C19H17Cl2NO2S and a molecular weight of 394.32 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate
PubChem CID3702178
Molecular FormulaC19H17Cl2NO2S
Molecular Weight394.32 g/mol
Exact Mass393.04
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)c2ccccc2S1
InChIInChI=1S/C19H17Cl2NO2S/c1-3-24-19(23)18-12(2)22(16-6-4-5-7-17(16)25-18)11-13-8-9-14(20)10-15(13)21/h4-10H,3,11H2,1-2H3
InChIKeyQPZVVUVVGFVLHV-UHFFFAOYSA-N
XLogP5.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
4-[[4-[(2,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]methyl]benzoic acid
CID 75246842
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
ethyl 1-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 91872726
ethyl 2-chloro-4-(phenothiazine-10-carbonylamino)benzoate
CID 28572191
ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 91872719
ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 135564057
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444535
ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxoindole-3-carboxylate
CID 70533846

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate (CID 3702178) is ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(Cl)cc2Cl)c2ccccc2S1.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate?
The InChIKey is QPZVVUVVGFVLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO2S/c1-3-24-19(23)18-12(2)22(16-6-4-5-7-17(16)25-18)11-13-8-9-14(20)10-15(13)21/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate?
ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate has a molecular weight of 394.32 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 3702178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).