ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C12H13NO3S — CID 3245459

IUPACethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C12H13NO3S/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3
InChIKeySVCWFHUVHSQFAD-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.69
Rot. Bonds3

About ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 3245459) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID3245459
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C12H13NO3S/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3
InChIKeySVCWFHUVHSQFAD-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethoxanate
CID 10610
Dimethoxanate Hydrochloride
CID 10609
2-(morpholin-4-yl)-1-(10H-phenothiazin-10-yl)ethanone
CID 713627
2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetic acid
CID 645976
Novazine
CID 65735
N-hydroxy-2-[4-(2-methoxyethyl)-3-oxo-1,4-benzothiazin-2-yl]acetamide
CID 44283563
Isopropyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
CID 648103
Ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 768292
Transergan
CID 65734
3-(3-Oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)propanoic acid
CID 4962659
(2-Oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate
CID 2371061
Ethyl 2-(phenothiazine-10-carbonylamino)acetate
CID 2980862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 3245459) is ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is CCOC(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is SVCWFHUVHSQFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 251.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 3245459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).