ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate

C22H25ClN2O2S — CID 10070564

IUPACethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)Sc2cc(Cl)ccc2N1CCN(C)C
InChIInChI=1S/C22H25ClN2O2S/c1-5-27-22(26)20-21(16-8-6-15(2)7-9-16)28-19-14-17(23)10-11-18(19)25(20)13-12-24(3)4/h6-11,14H,5,12-13H2,1-4H3
InChIKeyDTDCIZDBSWIJKN-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.05
Rot. Bonds6

About ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate

ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate (PubChem CID 10070564) has the molecular formula C22H25ClN2O2S and a molecular weight of 416.97 g/mol. Its IUPAC name is ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate
PubChem CID10070564
Molecular FormulaC22H25ClN2O2S
Molecular Weight416.97 g/mol
Exact Mass416.13
IUPAC Nameethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(C)cc2)Sc2cc(Cl)ccc2N1CCN(C)C
InChIInChI=1S/C22H25ClN2O2S/c1-5-27-22(26)20-21(16-8-6-15(2)7-9-16)28-19-14-17(23)10-11-18(19)25(20)13-12-24(3)4/h6-11,14H,5,12-13H2,1-4H3
InChIKeyDTDCIZDBSWIJKN-UHFFFAOYSA-N
XLogP5.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate (CID 10070564) is ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate is CCOC(=O)C1=C(c2ccc(C)cc2)Sc2cc(Cl)ccc2N1CCN(C)C.
What is the InChIKey of ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate?
The InChIKey is DTDCIZDBSWIJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S/c1-5-27-22(26)20-21(16-8-6-15(2)7-9-16)28-19-14-17(23)10-11-18(19)25(20)13-12-24(3)4/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate?
ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate has a molecular weight of 416.97 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-1,4-benzothiazine-3-carboxylate is sourced from PubChem (CID 10070564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).