ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate

C11H14N2O2S — CID 18740944

IUPACethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1CNc2cc(N)ccc2S1
InChIInChI=1S/C11H14N2O2S/c1-2-15-11(14)10-6-13-8-5-7(12)3-4-9(8)16-10/h3-5,10,13H,2,6,12H2,1H3
InChIKeyJOGROCMGXLGHGI-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.72
Rot. Bonds2

About ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate

ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 18740944) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
PubChem CID18740944
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Nameethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1CNc2cc(N)ccc2S1
InChIInChI=1S/C11H14N2O2S/c1-2-15-11(14)10-6-13-8-5-7(12)3-4-9(8)16-10/h3-5,10,13H,2,6,12H2,1H3
InChIKeyJOGROCMGXLGHGI-UHFFFAOYSA-N
XLogP1.72
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl N-(10-(3-(diethylamino)-1-oxopropyl)-10H-phenothiazin-2-yl)carbamate
CID 107841
ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 3749252
Ethacizine hydrochloride
CID 3044577
6-amino-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 686901
[10-(3-Ethylamino-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester
CID 9549568
[10-(3-Diethylamino-propionyl)-10H-phenothiazin-2-yl]-carbamic acid methyl ester
CID 1131980
ethyl (10-(3-(dimethylamino)propanoyl)-10H-phenothiazin-2-yl)carbamate hydrochloride
CID 6602784
(2-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-3-yl)-acetic acid methyl ester
CID 647307
Sodium 4-ethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
CID 23678320
2H-1,4-Benzothiazine-2-carboxylic acid, 3,4-dihydro-4-ethyl-, ethyl ester, hydrochloride
CID 24835391
ethyl [10-(N,N-dimethyl-beta-alanyl)-10H-phenothiazin-2-yl]carbamate
CID 662074
1-(3-Methoxypropyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
CID 9550729

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (CID 18740944) is ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1CNc2cc(N)ccc2S1.
What is the InChIKey of ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is JOGROCMGXLGHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-2-15-11(14)10-6-13-8-5-7(12)3-4-9(8)16-10/h3-5,10,13H,2,6,12H2,1H3.
What are the key properties of ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 238.31 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 18740944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).